N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]phenyl}acetamide , CAS No.36140-79-1

CAS: 36140-79-1 Cat. No.: N1018183 Peso molecular: 257.290

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=NN1C(=O)C2=CC=C(C=C2)NC(=O)C)C
• IUPAC Name: N-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]acetamide
• InChIKey: YJDXRWAWYMJVPH-UHFFFAOYSA-N
• INCHI: 1S/C14H15N3O2/c1-9-8-10(2)17(16-9)14(19)12-4-6-13(7-5-12)15-11(3)18/h4-8H,1-3H3,(H,15,18)
• Peso molecular: 257.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: N-benzoylpyrazoles Acetanilides N-acetylarylamines Pyrazoles Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoylpyrazole - N-benzoylpyrazole - Acylaminobenzoic acid or derivatives - Acetanilide - N-acetylarylamine - Anilide - Benzoyl - N-arylamide - Azole - Pyrazole - Acetamide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 257.290 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 257.116 Da
• Monoisotopic Mass: 257.116 Da
• Topological Polar Surface Area: 64.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 351.000
• 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