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

• ChemBase ID: 115071
• Molecular Formular: C15H13N3O4
• Molecular Mass: 299.28142
• Monoisotopic Mass: 299.09060591
• SMILES: n12c(c(c(n1)C)c1ccc(cc1)OC)[nH]cc(c2=O)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)nn2c1[nH]cc(c2=O)C(=O)O
• InChI: InChI=1S/C15H13N3O4/c1-8-12(9-3-5-10(22-2)6-4-9)13-16-7-11(15(20)21)14(19)18(13)17-8/h3-7,16H,1-2H3,(H,20,21)
• InChIKey: PHAIFNVLIAJLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652840
• PubChem SID: 162100047
• PubChem CID: 45496369

CALCULATED PROPERTIES

• Acid pKa: 3.593109
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5882715
• LogD (pH = 7.4): -2.0317485
• Log P: 1.3137339
• Molar Refractivity: 79.0921 cm^3
• Polarizability: 30.48252 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.638

Product Information

• Purity: 95+%