1-[(4-chlorophenyl)methyl]-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 250046
• Molecular Formular: C20H14ClN3O2
• Molecular Mass: 363.79706
• Monoisotopic Mass: 363.07745438
• SMILES: c12c(c(cc(n2)c2ccccc2)C(=O)O)cnn1Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc2c1nc(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H14ClN3O2/c21-15-8-6-13(7-9-15)12-24-19-17(11-22-24)16(20(25)26)10-18(23-19)14-4-2-1-3-5-14/h1-11H,12H2,(H,25,26)
• InChIKey: NKVVZGCELFOGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-6-phenylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-(4-chlorobenzyl)-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07339123
• PubChem SID: 164305956
• PubChem CID: 4962897

CALCULATED PROPERTIES

• Acid pKa: 3.5147727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.610639
• LogD (pH = 7.4): 1.2177639
• Log P: 4.5889497
• Molar Refractivity: 110.5226 cm^3
• Polarizability: 39.581383 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 5.494

Product Information

• Purity: 95%