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

• ChemBase ID: 115336
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: c12c(c(cc(n1)c1ccccc1)C(=O)O)c(n[nH]2)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)n[nH]2)c1ccccc1
• InChI: InChI=1S/C14H11N3O2/c1-8-12-10(14(18)19)7-11(15-13(12)17-16-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,18,19)(H,15,16,17)
• InChIKey: UTKCVADZCBDXMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12401734
• PubChem SID: 162101262
• PubChem CID: 33676943

CALCULATED PROPERTIES

• Acid pKa: 3.524166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2859132
• LogD (pH = 7.4): -1.1042511
• Log P: 2.110358
• Molar Refractivity: 70.4807 cm^3
• Polarizability: 28.131554 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.00153

Product Information

• Purity: 95+%