ethyl 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylate - ≥95% , CAS No.1698653-24-5

CAS: 1698653-24-5 Cat. No.: E1004895 Molecular Weight: 195.220 EC Number: 849-273-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NN2CCCNC2=C1
• IUPAC Name: ethyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
• InChIKey: KXZOQAZSLXZMRC-UHFFFAOYSA-N
• INCHI: 1S/C9H13N3O2/c1-2-14-9(13)7-6-8-10-4-3-5-12(8)11-7/h6,10H,2-5H2,1H3
• Molecular Weight: 195.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolopyrimidines
• Alternative Parents: Pyrazole carboxylic acids and derivatives Secondary alkylarylamines Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolopyrimidine - Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Secondary aliphatic/aromatic amine - Pyrimidine - Heteroaromatic compound - Pyrazole - Azole - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolopyrimidines. These are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyrimidine is 6-membered ring consisting of four carbon atoms and two adjacent nitrogen atoms at the 1- and 3- ring position.
• 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: 195.220 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 195.101 Da
• Monoisotopic Mass: 195.101 Da
• Topological Polar Surface Area: 56.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 222.000
• 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