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

• ChemBase ID: 262436
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: c12n(nc(c1ccc(n2)C(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(n1)n(nc2C)c1ccccc1
• InChI: InChI=1S/C14H11N3O2/c1-9-11-7-8-12(14(18)19)15-13(11)17(16-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,18,19)
• InChIKey: SANXAJKISVKWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19108316
• PubChem SID: 164318346
• PubChem CID: 55148884

CALCULATED PROPERTIES

• Acid pKa: 3.5799093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4844031
• LogD (pH = 7.4): -0.9485864
• Log P: 2.4025352
• Molar Refractivity: 70.0188 cm^3
• Polarizability: 27.446085 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.026

Product Information

• Purity: 95%