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

• ChemBase ID: 115078
• Molecular Formular: C15H10F3N3O3
• Molecular Mass: 337.2534096
• Monoisotopic Mass: 337.06742586
• SMILES: n12c(c(c(n1)C)c1ccc(C(F)(F)F)cc1)[nH]cc(c2=O)C(=O)O
• Canonical SMILES: Cc1nn2c(c1c1ccc(cc1)C(F)(F)F)[nH]cc(c2=O)C(=O)O
• InChI: InChI=1S/C15H10F3N3O3/c1-7-11(8-2-4-9(5-3-8)15(16,17)18)12-19-6-10(14(23)24)13(22)21(12)20-7/h2-6,19H,1H3,(H,23,24)
• InChIKey: ZCBRJWOBGDYLHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652847
• PubChem SID: 162099817
• PubChem CID: 45496376

CALCULATED PROPERTIES

• Acid pKa: 3.5969186
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45092276
• LogD (pH = 7.4): -0.99491125
• Log P: 2.3492537
• Molar Refractivity: 78.6026 cm^3
• Polarizability: 29.142168 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.61676

Product Information

• Purity: 95+%