(3-amino-1H-pyrazol-4-yl)phenylMethanone - ≥97% , CAS No.52887-29-3

CAS: 52887-29-3 Cat. No.: A1298380 Molecular Weight: 187.2

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)C2=C(NN=C2)N
• IUPAC Name: (5-amino-1H-pyrazol-4-yl)-phenylmethanone
• InChIKey: VZRRGPQFSVSHRE-UHFFFAOYSA-N
• INCHI: 1S/C10H9N3O/c11-10-8(6-12-13-10)9(14)7-4-2-1-3-5-7/h1-6H,(H3,11,12,13)
• Molecular Weight: 187.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoylpyrazoles
• Alternative Parents: Aryl-phenylketones Vinylogous amides Pyrazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoylpyrazole - Aryl-phenylketone - Aryl ketone - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Ketone - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoylpyrazoles. These are aromatic compounds containing a benzoyl group substituted with a pyrazole ring.
• 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: 187.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 187.075 Da
• Monoisotopic Mass: 187.075 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 213.000
• 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