2,7-Dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid - ≥98% , CAS No.887833-47-8

CAS: 887833-47-8 Cat. No.: D1039073 Molecular Weight: 267.280 EC Number: 961-699-4

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC2=C(C(=NN12)C)C3=CC=CC=C3)C(=O)O
• IUPAC Name: 2,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• InChIKey: FAMCLLZNSYFZQT-UHFFFAOYSA-N
• INCHI: 1S/C15H13N3O2/c1-9-8-12(15(19)20)16-14-13(10(2)17-18(9)14)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,19,20)
• Molecular Weight: 267.280

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: Pyrimidinecarboxylic acids Pyrazolo[1,5-a]pyrimidines Benzene and substituted derivatives Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Pyrimidine-6-carboxylic acid - Pyrimidine-6-carboxylic acid or derivatives - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen 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: 267.280 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 267.101 Da
• Monoisotopic Mass: 267.101 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 370.000
• 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