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

• ChemBase ID: 243066
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c12c(c(cc(n2)c2ccccc2)C(=O)O)cnn1C(C)C
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2C(C)C)c1ccccc1
• InChI: InChI=1S/C16H15N3O2/c1-10(2)19-15-13(9-17-19)12(16(20)21)8-14(18-15)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,21)
• InChIKey: FVWHXCPGGVRTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06373470
• PubChem SID: 164298976
• PubChem CID: 2535053

CALCULATED PROPERTIES

• Acid pKa: 3.5148683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0555598
• LogD (pH = 7.4): -0.33735323
• Log P: 3.033815
• Molar Refractivity: 90.2726 cm^3
• Polarizability: 31.820147 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 3.851

Product Information

• Purity: 95%