N-(2-methoxyphenyl)-3-nitro-4-(1H-pyrazol-1-yl)benzenecarboxamide , CAS No.321553-59-7

CAS: 321553-59-7 Cat. No.: N956063 Molecular Weight: 338.320

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1NC(=O)C2=CC(=C(C=C2)N3C=CC=N3)[N+](=O)[O-]
• IUPAC Name: N-(2-methoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide
• InChIKey: PZMDBJZEQMVYOC-UHFFFAOYSA-N
• INCHI: 1S/C17H14N4O4/c1-25-16-6-3-2-5-13(16)19-17(22)12-7-8-14(15(11-12)21(23)24)20-10-4-9-18-20/h2-11H,1H3,(H,19,22)
• Molecular Weight: 338.320

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenylpyrazoles Benzamides Methoxyanilines Nitrobenzenes Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic zwitterions Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Phenylpyrazole - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Azole - Heteroaromatic compound - Pyrazole - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Ether - Organic oxoazanium - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic zwitterion - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 338.320 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 338.102 Da
• Monoisotopic Mass: 338.102 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 484.000
• 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