N-(4-{[2-methyl-3-phenyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}phenyl)acetamide , CAS No.896830-11-8

CAS: 896830-11-8 Cat. No.: N934402 Molecular Weight: 399.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NN2C(=CC(=NC2=C1C3=CC=CC=C3)C(C)C)NC4=CC=C(C=C4)NC(=O)C
• IUPAC Name: N-[4-[(2-methyl-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetamide
• InChIKey: WSOQWJBBKSJLPY-UHFFFAOYSA-N
• INCHI: 1S/C24H25N5O/c1-15(2)21-14-22(26-20-12-10-19(11-13-20)25-17(4)30)29-24(27-21)23(16(3)28-29)18-8-6-5-7-9-18/h5-15,26H,1-4H3,(H,25,30)
• Molecular Weight: 399.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Acetanilide - N-acetylarylamine - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Anilide - Aniline or substituted anilines - N-arylamide - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Acetamide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Secondary amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 399.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 399.206 Da
• Monoisotopic Mass: 399.206 Da
• Topological Polar Surface Area: 71.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 570.000
• 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