7-methyl-2-oxo-3-phenyl-1H,2H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase ID: 124730
• Molecular Formular: C14H11N3O3
• Molecular Mass: 269.25544
• Monoisotopic Mass: 269.08004123
• SMILES: c12n([nH]c(=O)c1c1ccccc1)c(cc(n2)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(C)n2c(n1)c(c1ccccc1)c(=O)[nH]2
• InChI: InChI=1S/C14H11N3O3/c1-8-7-10(14(19)20)15-12-11(13(18)16-17(8)12)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,18)(H,19,20)
• InChIKey: HSXFOFYWWMACRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-oxo-3-phenyl-1H,2H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 7-methyl-2-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• Synonyms: 7-methyl-2-oxo-3-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

Database IDs

• PubChem SID: 162219083
• PubChem CID: 51052066

CALCULATED PROPERTIES

• Acid pKa: 3.6376126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36363685
• LogD (pH = 7.4): -1.8768759
• Log P: 1.495988
• Molar Refractivity: 82.5194 cm^3
• Polarizability: 26.803743 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true