≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Protected from light,Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=CC(=C(C=C1C2=NNC(=C2C)C)C(=O)N3CC(C3)C4=CC=C(C=C4)C#N)C |
|---|---|
| IUPAC Name | 4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile |
| InChIKey | ICDQFUFDAFKCAX-UHFFFAOYSA-N |
| INCHI | 1S/C24H24N4O/c1-14-9-15(2)22(10-21(14)23-16(3)17(4)26-27-23)24(29)28-12-20(13-28)19-7-5-18(11-25)6-8-19/h5-10,20H,12-13H2,1-4H3,(H,26,27) |
| Isomeric SMILES | CC1=CC(=C(C=C1C2=NNC(=C2C)C)C(=O)N3CC(C3)C4=CC=C(C=C4)C#N)C |
| PubChem CID | 72947731 |
| Molecular Weight | 384.47 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrazoles |
| Alternative Parents | Phenylazetidines Benzamides m-Xylenes Benzoyl derivatives Benzonitriles Tertiary carboxylic acid amides Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - 3-phenylazetidine - Benzoic acid or derivatives - Benzamide - M-xylene - Xylene - Benzoyl - Benzonitrile - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Azetidine - Azacycle - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | 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 | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 F2417305 | Certificate of Analysis | Jun 06, 2024 | T413034 |
| F2417306 | Certificate of Analysis | Jun 06, 2024 | T413034 |
| F2417307 | Certificate of Analysis | Jun 06, 2024 | T413034 |
| F2417308 | Certificate of Analysis | Jun 06, 2024 | T413034 |
| F2417309 | Certificate of Analysis | Jun 06, 2024 | T413034 |
| F2417310 | Certificate of Analysis | Jun 06, 2024 | T413034 |
| F2417311 | Certificate of Analysis | Jun 06, 2024 | T413034 |
| F2417312 | Certificate of Analysis | Jun 06, 2024 | T413034 |
| Solubility | Solubility (25°C) In vitro DMSO: 77 mg/mL (200.27 mM); Water: Insoluble; Ethanol: Insoluble; |
|---|---|
| Sensitivity | Light sensitive |
| Molecular Weight | 384.500 g/mol |
| XLogP3 | 4.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 384.195 Da |
| Monoisotopic Mass | 384.195 Da |
| Topological Polar Surface Area | 72.800 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 643.000 |
| 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 |
