3-methyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 259752
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n1(nc(c2c1ncc(c2)C(=O)O)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(c2c1ncc(c2)C(=O)O)C
• InChI: InChI=1S/C15H13N3O2/c1-9-3-5-12(6-4-9)18-14-13(10(2)17-18)7-11(8-16-14)15(19)20/h3-8H,1-2H3,(H,19,20)
• InChIKey: MIXYJZUYWASOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045902
• PubChem SID: 164315662
• PubChem CID: 16773547

CALCULATED PROPERTIES

• Acid pKa: 3.790102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81515163
• LogD (pH = 7.4): -0.738264
• Log P: 2.5301063
• Molar Refractivity: 75.432 cm^3
• Polarizability: 29.203909 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.389

Product Information

• Purity: 95%