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

• ChemBase ID: 228845
• Molecular Formular: C21H17N3O3
• Molecular Mass: 359.37798
• Monoisotopic Mass: 359.12699142
• SMILES: c12n(nc(c1c(cc(n2)c1ccc(cc1)OC)C(=O)O)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(C(=O)O)c2c(n1)n(nc2C)c1ccccc1
• InChI: InChI=1S/C21H17N3O3/c1-13-19-17(21(25)26)12-18(14-8-10-16(27-2)11-9-14)22-20(19)24(23-13)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,25,26)
• InChIKey: QJWDWQLZCIKSHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02720649
• PubChem SID: 164284755
• PubChem CID: 2380356

CALCULATED PROPERTIES

• Acid pKa: 3.5117633
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9079947
• LogD (pH = 7.4): 0.51908493
• Log P: 3.8920894
• Molar Refractivity: 101.6182 cm^3
• Polarizability: 40.936844 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.231

Product Information

• Purity: 95%