3-methyl-1,6-diphenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 230893
• Molecular Formular: C20H15N3O2
• Molecular Mass: 329.352
• Monoisotopic Mass: 329.11642674
• SMILES: c12n(nc(c1c(cc(n2)c1ccccc1)C(=O)O)C)c1ccccc1
• Canonical SMILES: Cc1nn(c2c1c(cc(n2)c1ccccc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H15N3O2/c1-13-18-16(20(24)25)12-17(14-8-4-2-5-9-14)21-19(18)23(22-13)15-10-6-3-7-11-15/h2-12H,1H3,(H,24,25)
• InChIKey: RNBNZWAFCTWSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,6-diphenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-1,6-diphenylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 3-Methyl-1,6-diphenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03658002
• PubChem SID: 164286803
• PubChem CID: 2339290

CALCULATED PROPERTIES

• Acid pKa: 3.5116773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.065603
• LogD (pH = 7.4): 0.6767364
• Log P: 4.049761
• Molar Refractivity: 95.155 cm^3
• Polarizability: 38.45124 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294 - 296°C
• Hydrophobicity(logP): 5.221

Product Information

• Purity: 95%