1-benzyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 253150
• Molecular Formular: C20H15N3O2
• Molecular Mass: 329.352
• Monoisotopic Mass: 329.11642674
• SMILES: c12c(c(cc(n2)c2ccccc2)C(=O)O)cnn1Cc1ccccc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H15N3O2/c24-20(25)16-11-18(15-9-5-2-6-10-15)22-19-17(16)12-21-23(19)13-14-7-3-1-4-8-14/h1-12H,13H2,(H,24,25)
• InChIKey: QZVIHAPHTFLCEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-6-phenylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-benzyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08729219
• PubChem SID: 164309060
• PubChem CID: 16227654

CALCULATED PROPERTIES

• Acid pKa: 3.5147727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.006595
• LogD (pH = 7.4): 0.6137193
• Log P: 3.984905
• Molar Refractivity: 105.7178 cm^3
• Polarizability: 37.751347 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.781

Product Information

• Purity: 95%