ethyl 3-cyano-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 124379
• Molecular Formular: C10H8N4O3
• Molecular Mass: 232.19552
• Monoisotopic Mass: 232.05964014
• SMILES: n12c([nH]cc(c1=O)C(=O)OCC)c(cn2)C#N
• Canonical SMILES: CCOC(=O)c1c[nH]c2n(c1=O)ncc2C#N
• InChI: InChI=1S/C10H8N4O3/c1-2-17-10(16)7-5-12-8-6(3-11)4-13-14(8)9(7)15/h4-5,12H,2H2,1H3
• InChIKey: FYYQLVTXJHXWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyano-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 3-cyano-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: ethyl 3-cyano-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• PubChem SID: 162218732
• PubChem CID: 1474306

CALCULATED PROPERTIES

• Acid pKa: 9.600791
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28490844
• LogD (pH = 7.4): 0.28235078
• Log P: 0.28494117
• Molar Refractivity: 58.1405 cm^3
• Polarizability: 21.151293 Å^3
• Polar Surface Area: 97.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true