1-(4-fluorophenyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 122228
• Molecular Formular: C15H12FN3O2
• Molecular Mass: 285.2730832
• Monoisotopic Mass: 285.09135486
• SMILES: c12n(nc(c1c(C(=O)O)cc(n2)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c2c1nc(C)cc2C(=O)O)C
• InChI: InChI=1S/C15H12FN3O2/c1-8-7-12(15(20)21)13-9(2)18-19(14(13)17-8)11-5-3-10(16)4-6-11/h3-7H,1-2H3,(H,20,21)
• InChIKey: PANIZACEQJWOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• PubChem SID: 162216581
• PubChem CID: 16394843

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.3151543
• LogD (pH = 7.4): -1.0795557
• Log P: 2.290757
• Molar Refractivity: 75.1987 cm^3
• Polarizability: 28.88213 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.5212283
• H Acceptors: 4
• H Donor: 1