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

• ChemBase ID: 115083
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: n12c(c(c(n1)C)c1c(ccc(c1)C)C)[nH]cc(c2=O)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)c1c(C)nn2c1[nH]cc(c2=O)C(=O)O)C
• InChI: InChI=1S/C16H15N3O3/c1-8-4-5-9(2)11(6-8)13-10(3)18-19-14(13)17-7-12(15(19)20)16(21)22/h4-7,17H,1-3H3,(H,21,22)
• InChIKey: ACTKUVBGYGPVIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652852
• PubChem SID: 162100259
• PubChem CID: 45496381

CALCULATED PROPERTIES

• Acid pKa: 3.7879274
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.78439075
• LogD (pH = 7.4): -0.76968414
• Log P: 2.4982479
• Molar Refractivity: 82.7113 cm^3
• Polarizability: 31.474707 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.313

Product Information

• Purity: 95+%