(3-Anilino-5-methylpyrazol-1-yl)-(4-nitrophenyl)methanone , CAS No.64808-42-0

CAS: 64808-42-0 Cat. No.: A1295564 Molecular Weight: 322.32

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NN1C(=O)C2=CC=C(C=C2)[N+](=O)[O-])NC3=CC=CC=C3
• IUPAC Name: (3-anilino-5-methylpyrazol-1-yl)-(4-nitrophenyl)methanone
• InChIKey: MIKIQKIZQRCLBP-UHFFFAOYSA-N
• INCHI: 1S/C17H14N4O3/c1-12-11-16(18-14-5-3-2-4-6-14)19-20(12)17(22)13-7-9-15(10-8-13)21(23)24/h2-11H,1H3,(H,18,19)
• Molecular Weight: 322.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives
        • Level5 Benzoylpyrazoles
          • Level6 N-benzoylpyrazoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Benzoylpyrazoles
• Direct Parent: N-benzoylpyrazoles
• Alternative Parents: Benzoic acids and derivatives Nitrobenzenes Aniline and substituted anilines Nitroaromatic compounds Imidolactams Pyrazoles Heteroaromatic compounds Secondary amines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpyrazole - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Imidolactam - Azole - Pyrazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organoheterocyclic compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Secondary amine - Amine - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzoylpyrazoles. These are aromatic heterocyclic compounds containing a pyrazole ring that is N-substituted at the 1-position by a benzoyl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 322.320 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 322.107 Da
• Monoisotopic Mass: 322.107 Da
• Topological Polar Surface Area: 92.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 453.000
• 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