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

• ChemBase ID: 115082
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: n12c(c(c(n1)C)c1cc(ccc1)C)[nH]cc(c2=O)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1c(C)nn2c1[nH]cc(c2=O)C(=O)O
• InChI: InChI=1S/C15H13N3O3/c1-8-4-3-5-10(6-8)12-9(2)17-18-13(12)16-7-11(14(18)19)15(20)21/h3-7,16H,1-2H3,(H,20,21)
• InChIKey: WEXILXUBPOTFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652851
• PubChem SID: 162099898
• PubChem CID: 45496380

CALCULATED PROPERTIES

• Acid pKa: 3.6971123
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18322931
• LogD (pH = 7.4): -1.3218577
• Log P: 1.9848266
• Molar Refractivity: 77.6701 cm^3
• Polarizability: 29.71282 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.017

Product Information

• Purity: 95+%