N-(4-((2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino)phenyl)acetamide , CAS No.877796-72-0

CAS: 877796-72-0 Cat. No.: N946398 Peso molecular: 371.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=NC2=C(C(=NN2C(=C1)NC3=CC=C(C=C3)NC(=O)C)C)C4=CC=CC=C4
• IUPAC Name: N-[4-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetamide
• InChIKey: VVPHVUDOLGVQNJ-UHFFFAOYSA-N
• INCHI: 1S/C22H21N5O/c1-14-13-20(25-19-11-9-18(10-12-19)24-16(3)28)27-22(23-14)21(15(2)26-27)17-7-5-4-6-8-17/h4-13,25H,1-3H3,(H,24,28)
• Peso molecular: 371.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Acetanilides Pyrazolo[1,5-a]pyrimidines N-acetylarylamines Aniline and substituted anilines Aminopyrimidines and derivatives Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Acetanilide - Pyrazolopyrimidine - Anilide - Pyrazolo[1,5-a]pyrimidine - N-acetylarylamine - Aniline or substituted anilines - N-arylamide - Aminopyrimidine - Pyrimidine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Acetamide - Carboxamide group - Amino acid or derivatives - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Secondary amine - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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

Propiedades químicas y físicas

• Peso molecular: 371.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 371.175 Da
• Monoisotopic Mass: 371.175 Da
• Topological Polar Surface Area: 71.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 529.000
• 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