Fenpyrazamine - ≥95% , CAS No.473798-59-3

CAS: 473798-59-3 Cat. No.: F1039226 Formula: C₁₇H₂₁N₃O₂S Peso molecolare: 331.43 Numero EC: 639-799-1 PubChem CID: 11493665

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CC1=CC=CC=C1C2=C(N(N(C2=O)C(C)C)C(=O)SCC=C)N

IUPAC Name

S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate

InChIKey

UTOHZQYBSYOOGC-UHFFFAOYSA-N

INCHI

1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3

Isomeri SMILES

CC1=CC=CC=C1C2=C(N(N(C2=O)C(C)C)C(=O)SCC=C)N

PubChem CID

11493665

Peso molecolare

331.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Toluenes Pyrazolones Vinylogous amides Heteroaromatic compounds Organic carbonic acids and derivatives Lactams Allyl sulfur compounds Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Toluene - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Vinylogous amide - Heteroaromatic compound - Allyl sulfur compound - Carbonic acid derivative - Lactam - Azacycle - Sulfenyl compound - Amine - Organic oxide - Organopnictogen compound - Primary amine - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• External Descriptors: thioester - primary amino compound - pyrazolone

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Peso molecolare: 331.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 331.135 Da
• Monoisotopic Mass: 331.135 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 530.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Application Protocols

No vendor-validated protocols are provided for this item. The following are general, non-item-specific practices for small-molecule handling in screening and analytics.

Preparation of stock solutions (general):

• Weigh the required mass quickly in a fume hood. Prepare a 10–50 mM stock in anhydrous DMSO. Vortex and, if needed, sonicate briefly. Filter through a 0.2 µm PTFE syringe filter if particulate persists.

Assay dosing (general):

• Dilute stocks into assay buffer or media to the desired final concentration, maintaining a constant vehicle percentage (typically 0.1–1% v/v DMSO). Mix thoroughly and verify absence of precipitation by visual inspection and, ideally, nephelometry.

Analytical reference use (general):

• Create calibration solutions in acetonitrile/water or methanol/water with 0.1% formic acid as appropriate for LC–MS. Store working standards chilled and protected from light; remake frequently based on observed stability.

Documentation:

• Record batch/lot, stock concentration, preparation date, solvent, and storage conditions. Attach CoA to your ELN entry and link to chromatographic purity data.

Biological Roles

Item-specific biological mechanism of action and targets are not provided in this listing.

General literature context (not item-specific; verify with primary sources):

• Fenpyrazamine is described in the agrochemical literature as a fungicidal small molecule. Specific biochemical targets and resistance mechanisms can be species-dependent among phytopathogenic fungi. Without verified structural and mechanistic details from the CoA/SDS or primary publications, it is inappropriate to ascribe a definitive target or pathway.

Guidance for research users:

• If employing this compound in biochemical or cell-based assays, establish a clear hypothesis and validate activity in your system de novo, including concentration–response experiments, orthogonal readouts, and appropriate solvent/vehicle controls.
• Evaluate potential off-target effects using counter-screens pertinent to your biology of interest, and include cytotoxicity/viability readouts where relevant.
• For environmental or metabolism studies, consider generic biotransformation pathways typical of heteroaromatic organics (e.g., oxidative metabolism, conjugation), but rely on empirical data from your test species and matrices.

Documentation:

• Cite the batch/lot and maintain SDS/CoA with your study records. Avoid extrapolating agricultural field performance or regulatory statuses to laboratory biological contexts; treat this as a research chemical only.

Buffer Applications

Not typically applicable. Fenpyrazamine is not a buffering agent, and no acid/base pairing or pH capacity is provided.

Practical note for assay buffers:

• When introducing DMSO stock solutions of hydrophobic small molecules into aqueous buffers, pre-warm and add slowly with mixing to avoid local supersaturation and precipitation.
• Maintain constant final DMSO concentration across controls and treated samples (commonly 0.1–1% v/v) to isolate compound effects from solvent effects.

Green Alternatives

This item is a discrete small molecule intended for screening/analytical research rather than a process reagent or solvent. As such, “green alternatives” are not directly applicable in the usual sense.

Sustainable practice suggestions related to its use:

• Minimize volume of high-hazard solvents used for dissolution (prefer ethanol or water with co-solvents where scientifically acceptable). For LC analytics, optimize gradients to reduce acetonitrile consumption and consider water-rich UHPLC methods.
• Employ microscale assay formats (384/1536 well) to reduce compound and solvent usage.
• Implement closed, low-evaporation plates and foil seals to limit DMSO exposure and waste.
• Consolidate shipments and use ambient shipping when stability allows (this item: Room temperature per Product Data) to lower cold-chain footprint.

If you require a functionally similar tool compound with improved EHS profile, conduct a structure-based search in public databases and evaluate candidates via OECD and GHS endpoints. However, any substitution must preserve the scientific intent of your assay—validate biological performance before adopting an alternative.

Pharmaceutical Uses

No excipient or pharmacopeial status is provided for this item, and it is not offered for therapeutic or clinical use.

• Formulation role: Not specified for this item; refer to CoA/Spec Sheet.
• Regulatory/compendial listings: Not specified for this item; refer to CoA/Spec Sheet.

Context and cautions:

• This product is designated For research use only. It is not manufactured to GMP standards and is not intended for human or veterinary administration.
• If used as a reference material in analytical laboratories, establish traceability to a characterized batch and document purity, stability, and uncertainty budgets consistent with your quality system.

If you require a clinically acceptable standard or excipient-grade material, source from suppliers providing GMP documentation, pharmacopeial monographs, and full quality dossiers.

Physical Properties

Item-specific physical constants are not provided in this listing.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point (MP): Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point (BP): Not applicable/rarely reported for such solids; item-specific value not provided.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not applicable to solids; not specified for this item.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP, pKa: Not specified for this item; refer to CoA/Spec Sheet.

General/literature expectations (not item-specific; verify experimentally):

• Many heteroaromatic agrochemicals are crystalline solids with low vapor pressure and limited aqueous solubility. Stock solutions for screening are commonly prepared in high-boiling polar aprotic solvents (e.g., DMSO) and then diluted into assay media containing co-solvent and surfactant as required to avoid precipitation.
• Thermal behavior and polymorphism can vary between manufacturers/batches; differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) are recommended if your application is sensitive to phase transitions or solvates.

Practical notes:

• Prior to solution preparation, allow the container to equilibrate to room temperature in a desiccator to minimize moisture condensation.
• Determine working solubility in your exact solvent system by a small-scale shake-flask test followed by nephelometry or HPLC quantitation.
• For quantitative work, record the exact concentration by mass and verify by UV/LC if a suitable chromophore and extinction coefficient are known.

Quality and Grades

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizers/impurities: Not specified for this item; refer to CoA/Spec Sheet.

Interpretation and best practices:

• For small-molecule library members like Fenpyrazamine, vendors commonly supply material at screening or analytical grade. In the absence of a stated purity, consult the CoA for HPLC or LC–MS area percent, residual solvent profile, and water content (Karl Fischer), and verify fit-for-purpose in your assays.
• If you require low-UV impurity background for analytical method development, request HPLC chromatograms and UV spectra. For bioassay use, inquire about residual metals and reactive impurities that can confound target assays.
• If a stabilizer is present (not specified here), be mindful of potential assay interference and include appropriate vehicle controls.

Recommended incoming QC (user-side):

• Identity: 1H NMR and LC–MS vs CoA.
• Purity: Analytical HPLC at multiple wavelengths.
• Solubility check in your intended vehicle (e.g., DMSO) to confirm workable stock concentrations without precipitation on dilution.

Documentation:

• Maintain the vendor’s batch-specific CoA/Spec Sheet with your lab records; reference the batch/lot when reporting data to ensure traceability.

Reaction and Applications

This product is offered as a small-molecule library compound; no manufacturer synthetic or catalytic application is specified for this item.

Research/analytical applications:

• Reference material for method development and validation in residue analysis or environmental fate studies (literature context for agrochemicals). Verify matrix effects and ionization behavior if using LC–MS/MS.
• Positive/negative control in biochemical or phenotypic screening where Fenpyrazamine is included in a panel (fit-for-purpose testing required).

Not typically used as:

• A reagent, catalyst, or solvent in standard organic synthesis workflows. Thus, there are no item-specific recommendations for named reactions or stoichiometric use.

Practical considerations for handling in studies:

• Prepare concentrated DMSO stocks under low light if the compound contains photo-labile motifs (unknown here; verify via CoA/SDS). Store aliquots to minimize freeze–thaw cycling of assay stocks.
• Track solution stability over time by LC–MS, especially in aqueous buffers where hydrolysis/oxidation could occur depending on functional groups (not specified for this item).

If you intend to derivatize or immobilize the molecule for probe development, first confirm the presence and accessibility of modifiable functionalities (e.g., amines, amides, halides) from a verified structure and plan chemoselective strategies accordingly.

Reaction Conditions

Not applicable in the usual sense: Fenpyrazamine is offered as a finished small molecule rather than a reagent for promoting or undergoing standard named reactions in user workflows.

If you plan stability or compatibility studies (general guidance; verify experimentally):

• Solvents: DMSO or acetonitrile for analytical solutions; buffered aqueous media for bioassays with controlled co-solvent content.
• Temperature: Room temperature handling is typical. For extended incubations, assess stability at 4–37 °C by periodic LC–MS sampling.
• Light/air: In the absence of data, protect from strong light and air/oxidants until stability is known.
• pH effects: Many heteroaromatics show increased hydrolysis or oxidation at high pH; bracket studies at pH 5–9 can define usable windows.

Expected yields/timings: Not applicable; no synthetic transformations are specified for this item.

Safety and Handling

Hazard classification for this item is not provided in the Product Data. Handle conservatively as a research chemical.

• GHS classification: Not specified for this item; refer to SDS.
• Signal word, H-statements, pictograms: Not specified for this item; refer to SDS.

General laboratory precautions (defer to SDS as primary authority):

• PPE: Lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Avoid skin/eye contact and inhalation of dust.
• Engineering controls: Use in a fume hood to control dust and solvent vapors during weighing and solution preparation.
• Incompatibilities: Until specific data are available, segregate from strong oxidizers and strong acids/bases. Avoid excessive heat and direct sunlight.
• First aid (overview): In case of skin contact, wash with soap and water. For eye exposure, rinse cautiously with water for several minutes and seek medical attention. If inhaled, move to fresh air. If ingested, rinse mouth and seek medical advice. Always consult the SDS for detailed instructions.
• Spill/leak: Avoid raising dust; collect with damp disposable towels or HEPA vacuum. Dispose according to institutional and local regulations.
• Waste: Collect solid residues and solvent rinses as organic hazardous waste.

Special note:

• Research Use Only. Not for food, drug, household, or agricultural use. For screening and analytical laboratory applications under appropriate institutional approvals.

Solvent Selection

Item-specific solubility data are not provided. The guidance below reflects common practice for hydrophobic small molecules and should be verified experimentally.

• Likely primary solvent for stocks: DMSO, due to broad solvency and assay compatibility at ≤0.5–1% v/v in many in vitro systems.
• Alternative strong solvents: DMF, NMP for difficult-to-dissolve materials; assess cytotoxicity or assay interference if used in biological tests.
• Volatile co-solvents for formulation: Acetonitrile, ethanol, or isopropanol can aid dilution into aqueous media; pre-mix with DMSO if needed to prevent precipitation.
• Aqueous media: Expect limited intrinsic water solubility. Employ co-solvent systems and/or surfactants (e.g., 0.01–0.05% Tween 80) where appropriate for biochemical assays.

Polarity context (general):

• Many heteroaromatic agrochemical scaffolds exhibit moderate-to-high lipophilicity (literature, compound-class generalization). Begin with a 10–50 mM DMSO stock and titrate down while monitoring clarity after dilution into buffer or culture media.

Comparison (general guidance):

• DMSO vs DMF: DMSO typically offers better biocompatibility; DMF can be considered for analytical sample prep but is less favored in bioassays.
• Acetonitrile vs ethanol: ACN is preferred for LC analytics; ethanol may be preferable for some biological systems but can alter membrane properties at higher percentages.

Always confirm solubility and stability over your experimental time frame by LC–UV/LC–MS.

Storage and Reconstitution

Item-specific storage provided in Product Data:

• Storage conditions: Room temperature.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.

General best practices for small-molecule solids:

• Keep tightly closed in the original container, stored dry and protected from direct light. If hygroscopicity or photosensitivity are unknown, add desiccant and amber secondary containment as precautions.
• Upon first opening, consider subdividing into single-use aliquots under dry air or inert gas to minimize headspace oxygen and moisture exposure.

Reconstitution/stock preparation (general):

• Solvent: DMSO is commonly used for initial stock solutions; exact solubility is not specified for this item and must be verified.
• Concentration: 10–50 mM stocks are typical starting points for screening libraries. Confirm solubility and stability over the planned storage interval.
• Storage of solutions: For DMSO stocks, store at −20 °C to +4 °C in sealed, inert-gas–blanketed vials; avoid repeated freeze–thaw by preparing small aliquots. Monitor for precipitation or degradation by LC–MS.

Always defer to the product’s batch CoA and SDS for definitive guidance on storage limits, shelf life, and any stabilizers or special precautions.

Structure and Identity

Fenpyrazamine is listed here as a small-molecule library member. Item-specific structural identifiers beyond CAS and CID are not provided in this record.

• CAS: 473798-59-3 (Product Data)
• PubChem CID: 11493665 (Product Data)
• InChIKey: 368847 (as provided; note: truncated/non-standard format in Product Data)
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.

General/literature context (not item-specific):

• Fenpyrazamine is reported in the agrochemical literature as a fungicidal small molecule. Detailed stereochemistry and substituent patterns should be confirmed from primary references or a certificate of analysis.

2D structural description (general):

• Without an item-specific structure, a precise 2D description cannot be given. As the name suggests, literature sources indicate a pyrazole-derived scaffold bearing additional substituents; verify exact functional groups and substitution pattern from the supplier’s specification or authoritative databases before use in structure-activity or analytical work.

Identity best practices:

• For analytical authentication in your lab, confirm identity by LC–MS (accurate mass), 1H/13C NMR, and, when needed, HRMS. Compare spectra with trusted literature or vendor CoA reference data.
• If you will register the compound in an ELN or inventory system, defer to the CoA for definitive identifiers (full InChIKey, canonical SMILES, molecular formula/MW).

Synthetic Utility

No manufacturer guidance is provided that positions Fenpyrazamine as a synthetic building block or reagent.

General considerations if derivatization is contemplated (requires confirmed structure):

• Functional-group mapping: Identify modifiable handles (e.g., free amines, amides, halogens, heteroaromatic nitrogens) and assess chemoselectivity under mild conditions to preserve the core scaffold.
• Late-stage diversification: Use amide coupling, N-alkylation/arylation, or Suzuki/Chan–Lam-type couplings only if the corresponding functionalities are present—confirm by spectroscopic data first.
• Immobilization strategies: For target-ID workflows (e.g., pull-downs), introduce a linker via the least disruptive position, guided by SAR if available.

Analytical support:

• Track reactions by LC–MS with UV at multiple wavelengths to monitor both parent and derivatized species.

Because the exact structure and functional groups are not specified in this item record, any synthetic planning must begin with authoritative structural confirmation (CoA, primary literature) before attempting transformations.

Target Specificity

This section is primarily applicable to biological macromolecules (e.g., antibodies, enzymes) with defined binding targets. For this small-molecule listing, no target-binding specificity is provided in the Product Data.

• Target, pathway, species reactivity: Not specified for this item; refer to primary literature or generate de novo data in your system.

If used in screening:

• Define assay targets and include appropriate positive/negative controls. Report EC50/IC50 and Hill slopes with confidence intervals, along with solvent controls to account for vehicle effects.