ethyl 2-methyl-7-oxo-1H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 88444
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: n12c(=O)c(cnc1cc([nH]2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1=O)[nH]c(c2)C
• InChI: InChI=1S/C10H11N3O3/c1-3-16-10(15)7-5-11-8-4-6(2)12-13(8)9(7)14/h4-5,12H,3H2,1-2H3
• InChIKey: NFRGFILWUWNCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-7-oxo-1H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: 3-Ethyl 2-methyl-1H-pyrazolo[1,5-a]-pyrimidin-7-one-6-carboxylate

Database IDs

• MDL Number: MFCD06796381
• PubChem SID: 162075400
• PubChem CID: 2736451

CALCULATED PROPERTIES

• Acid pKa: 6.962355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22589348
• LogD (pH = 7.4): -0.26735792
• Log P: 0.23972605
• Molar Refractivity: 67.9365 cm^3
• Polarizability: 21.133087 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true