6-(2-methylphenyl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 252795
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c12c(c(cc(n2)c2c(C)cccc2)C(=O)O)cnn1C(C)C
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2C(C)C)c1ccccc1C
• InChI: InChI=1S/C17H17N3O2/c1-10(2)20-16-14(9-18-20)13(17(21)22)8-15(19-16)12-7-5-4-6-11(12)3/h4-10H,1-3H3,(H,21,22)
• InChIKey: GUNHHKDGOOZCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methylphenyl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-6-(2-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-isopropyl-6-(2-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08691148
• PubChem SID: 164308705
• PubChem CID: 16227431

CALCULATED PROPERTIES

• Acid pKa: 3.5147805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5688977
• LogD (pH = 7.4): 0.17604166
• Log P: 3.5472364
• Molar Refractivity: 95.3138 cm^3
• Polarizability: 33.585705 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.05

Product Information

• Purity: 95%