2-methyl-7-oxo-3-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 114942
• Molecular Formular: C14H11N3O3
• Molecular Mass: 269.25544
• Monoisotopic Mass: 269.08004123
• SMILES: n12c(c(c(n1)C)c1ccccc1)[nH]cc(c2=O)C(=O)O
• Canonical SMILES: Cc1nn2c(c1c1ccccc1)[nH]cc(c2=O)C(=O)O
• InChI: InChI=1S/C14H11N3O3/c1-8-11(9-5-3-2-4-6-9)12-15-7-10(14(19)20)13(18)17(12)16-8/h2-7,15H,1H3,(H,19,20)
• InChIKey: XFVKRAAFWIJHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16628944
• PubChem SID: 162099839
• PubChem CID: 45496297

CALCULATED PROPERTIES

• Acid pKa: 3.7665238
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.26312903
• LogD (pH = 7.4): -1.8060793
• Log P: 1.4714051
• Molar Refractivity: 72.6289 cm^3
• Polarizability: 27.950901 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.682

Product Information

• Purity: 95+%