3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 256875
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: n1(nc(c2c1ncc(c2)C(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(C)nn2c1ccccc1
• InChI: InChI=1S/C14H11N3O2/c1-9-12-7-10(14(18)19)8-15-13(12)17(16-9)11-5-3-2-4-6-11/h2-8H,1H3,(H,18,19)
• InChIKey: YDVRVCCBEKXNEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09049487
• PubChem SID: 164312785
• PubChem CID: 16777032

CALCULATED PROPERTIES

• Acid pKa: 3.7901022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30173048
• LogD (pH = 7.4): -1.2516853
• Log P: 2.016685
• Molar Refractivity: 70.3908 cm^3
• Polarizability: 27.440975 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 2.89

Product Information

• Purity: 95%