GRADE & PURITY AR

Synonyms

FT-0632370 | PicrolonicAcid | 5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one | NSC5049 | Pikrolonsaure | Picrolonic acid (VAN) | Picrolonic acid, 97% | DTXSID50862175 | 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-nitro-2-(4-nitrophenyl)- | Picrolonic ac

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0632370 | PicrolonicAcid | 5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one | NSC5049 | Pikrolonsaure | Picrolonic acid (VAN) | Picrolonic acid, 97% | DTXSID50862175 | 3H-Pyrazol-3-one, 2, 4-dihydro-5-methyl-4-nitro-2-(4-nitrophenyl)- | Picrolonic ac

Specifications & Purity

AR

Storage

Room temperature

Shipped In

Normal

Grade

AR

Names and Identifiers

• Pubchem Sid: 504754283
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754283
• Canonical Smiles: CC1=NN(C(=O)C1[N+](=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
• InChIKey: OVFUUSPKWADLNJ-UHFFFAOYSA-N
• INCHI: 1S/C10H8N4O5/c1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h2-5,9H,1H3
• Isomeric SMILES: CC1=NN(C(=O)C1[N+](=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-]
• WGK Germany: 3
• RTECS: UQ9510000
• Molecular Weight: 264.19
• Beilstein: 36329
• Reaxy-Rn: 623723
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=623723&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Pyrazolones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Pyrazoline - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• External Descriptors: Not available

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

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Luciferase (58 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water. Soluble in alcohol.
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 116-117°C
• Molecular Weight: 264.190 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 264.049 Da
• Monoisotopic Mass: 264.049 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 444.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1