4，7-dihydro-7-oxopyrazolo[1，5-a]pyrimidine-6-carboxylicacid - ≥95% , CAS No.197367-75-2

CAS: 197367-75-2 Cat. No.: D728654 Peso molecular: 179.14 PubChem CID: 16106426

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CNN2C1=NC=C(C2=O)C(=O)O
• IUPAC Name: 7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• InChIKey: BUHKSVAVVBZSKM-UHFFFAOYSA-N
• INCHI: 1S/C7H5N3O3/c11-6-4(7(12)13)3-8-5-1-2-9-10(5)6/h1-3,9H,(H,12,13)
• Isómeros SMILES: C1=CNN2C1=NC=C(C2=O)C(=O)O
• PubChem CID: 16106426
• Peso molecular: 179.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrazolopyrimidines
      • Subclass Pyrazolo[1,5-a]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrazolopyrimidines
• Subclass: Pyrazolo[1,5-a]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[1,5-a]pyrimidines
• Alternative Parents: Pyrimidinecarboxylic acids Pyrimidones Vinylogous amides Pyrazoles Heteroaromatic compounds Lactams Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[1,5-a]pyrimidine - Pyrimidine-5-carboxylic acid or derivatives - Pyrimidine-5-carboxylic acid - Pyrimidone - Pyrimidine - Azole - Heteroaromatic compound - Vinylogous amide - Pyrazole - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine 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

Propiedades químicas y físicas

• Peso molecular: 179.130 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 179.033 Da
• Monoisotopic Mass: 179.033 Da
• Topological Polar Surface Area: 82.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 380.000
• 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