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

• ChemBase ID: 230899
• Molecular Formular: C21H17N3O2
• Molecular Mass: 343.37858
• Monoisotopic Mass: 343.1320768
• SMILES: c12n(nc(c1c(cc(n2)c1ccccc1)C(=O)O)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(c2c1nc(cc2C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C21H17N3O2/c1-13-8-10-16(11-9-13)24-20-19(14(2)23-24)17(21(25)26)12-18(22-20)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,25,26)
• InChIKey: WZTUEUPFBCQGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03948174
• PubChem SID: 164286809
• PubChem CID: 2339175

CALCULATED PROPERTIES

• Acid pKa: 3.5116773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5790243
• LogD (pH = 7.4): 1.1901578
• Log P: 4.563182
• Molar Refractivity: 100.1962 cm^3
• Polarizability: 40.21551 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.72

Product Information

• Purity: 95%