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

• ChemBase ID: 253151
• Molecular Formular: C20H14ClN3O2
• Molecular Mass: 363.79706
• Monoisotopic Mass: 363.07745438
• SMILES: c12c(c(cc(n2)c2ccccc2)C(=O)O)cnn1Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cn1ncc2c1nc(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H14ClN3O2/c21-17-9-5-4-8-14(17)12-24-19-16(11-22-24)15(20(25)26)10-18(23-19)13-6-2-1-3-7-13/h1-11H,12H2,(H,25,26)
• InChIKey: OZTJJABGVGKIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08729220
• PubChem SID: 164309061
• PubChem CID: 16227655

CALCULATED PROPERTIES

• Acid pKa: 3.51477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6106377
• LogD (pH = 7.4): 1.2177634
• Log P: 4.5889497
• Molar Refractivity: 110.5226 cm^3
• Polarizability: 39.587112 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.494

Product Information

• Purity: 95%