1-(4-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 256910
• Molecular Formular: C14H10FN3O2
• Molecular Mass: 271.2465032
• Monoisotopic Mass: 271.0757048
• SMILES: n1(nc(c2c1ncc(c2)C(=O)O)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c2c1ncc(c2)C(=O)O)C
• InChI: InChI=1S/C14H10FN3O2/c1-8-12-6-9(14(19)20)7-16-13(12)18(17-8)11-4-2-10(15)3-5-11/h2-7H,1H3,(H,19,20)
• InChIKey: XYFFKYCMFYEPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09042636
• PubChem SID: 164312820
• PubChem CID: 16770351

CALCULATED PROPERTIES

• Acid pKa: 3.7901013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4444318
• LogD (pH = 7.4): -1.1089836
• Log P: 2.1593869
• Molar Refractivity: 70.6072 cm^3
• Polarizability: 27.118998 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 347 - 349°C
• Hydrophobicity(logP): 3.081

Product Information

• Purity: 95%