3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase ID: 122010
• Molecular Formular: C16H14ClN3O4
• Molecular Mass: 347.75306
• Monoisotopic Mass: 347.06728362
• SMILES: n12c(c(c(n1)C)c1ccc(cc1)Cl)[nH]c(c(c2=O)CCO)C(=O)O
• Canonical SMILES: OCCc1c([nH]c2n(c1=O)nc(c2c1ccc(cc1)Cl)C)C(=O)O
• InChI: InChI=1S/C16H14ClN3O4/c1-8-12(9-2-4-10(17)5-3-9)14-18-13(16(23)24)11(6-7-21)15(22)20(14)19-8/h2-5,18,21H,6-7H2,1H3,(H,23,24)
• InChIKey: BAADDTCNTNMAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• Synonyms: 3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

Database IDs

• PubChem SID: 162216363
• PubChem CID: 7061936

CALCULATED PROPERTIES

• Acid pKa: 3.2799118
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6826284
• LogD (pH = 7.4): -1.9111469
• Log P: 1.5192738
• Molar Refractivity: 89.5515 cm^3
• Polarizability: 34.172276 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true