N-(4-chlorophenyl)-3-nitro-4-(1H-pyrazol-1-yl)benzenecarboxamide , CAS No.321534-57-0

CAS: 321534-57-0 Cat. No.: N988487 Peso molecular: 342.74 PubChem CID: 3778594

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CN(N=C1)C2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)Cl)[N+](=O)[O-]
• IUPAC Name: N-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide
• InChIKey: HBDDACULCCXCBS-UHFFFAOYSA-N
• INCHI: 1S/C16H11ClN4O3/c17-12-3-5-13(6-4-12)19-16(22)11-2-7-14(15(10-11)21(23)24)20-9-1-8-18-20/h1-10H,(H,19,22)
• Isómeros SMILES: C1=CN(N=C1)C2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)Cl)[N+](=O)[O-]
• PubChem CID: 3778594
• Peso molecular: 342.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenylpyrazoles Benzamides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organochlorides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Phenylpyrazole - Nitrobenzene - Benzamide - Benzoic acid or derivatives - Nitroaromatic compound - Benzoyl - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Heteroaromatic compound - Azole - Pyrazole - C-nitro compound - Organic nitro compound - Carboxamide group - Secondary carboxylic acid amide - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Propiedades químicas y físicas

• Peso molecular: 342.730 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 342.052 Da
• Monoisotopic Mass: 342.052 Da
• Topological Polar Surface Area: 92.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 465.000
• 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