2-[4-(difluoromethyl)-3-methyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

• ChemBase ID: 283579
• Molecular Formular: C10H9F2N3O3
• Molecular Mass: 257.1935664
• Monoisotopic Mass: 257.0611976
• SMILES: c12c(c(cc(=O)[nH]2)C(F)F)c(nn1CC(=O)O)C
• Canonical SMILES: FC(c1cc(=O)[nH]c2c1c(C)nn2CC(=O)O)F
• InChI: InChI=1S/C10H9F2N3O3/c1-4-8-5(9(11)12)2-6(16)13-10(8)15(14-4)3-7(17)18/h2,9H,3H2,1H3,(H,13,16)(H,17,18)
• InChIKey: WULKBPXKWCRBCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(difluoromethyl)-3-methyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• IUPAC Traditional name: [4-(difluoromethyl)-3-methyl-6-oxo-7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• Synonyms: 2-[4-(difluoromethyl)-3-methyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD10001634
• PubChem SID: 180669110
• PubChem CID: 25248760

CALCULATED PROPERTIES

• Acid pKa: 3.5828254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.013355
• LogD (pH = 7.4): -3.4502978
• Log P: -0.10129191
• Molar Refractivity: 68.4368 cm^3
• Polarizability: 20.587866 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.621

Product Information

• Purity: 95%