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

• ChemBase ID: 123002
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c12c(c(cc(n2)c2ccccc2)C(=O)O)c(nn1C)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)nn2C)c1ccccc1
• InChI: InChI=1S/C15H13N3O2/c1-9-13-11(15(19)20)8-12(10-6-4-3-5-7-10)16-14(13)18(2)17-9/h3-8H,1-2H3,(H,19,20)
• InChIKey: CKGAVMSPDAMZQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06805352
• PubChem SID: 162217355
• PubChem CID: 16227531

CALCULATED PROPERTIES

• Acid pKa: 3.5196426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40905803
• LogD (pH = 7.4): -0.9807569
• Log P: 2.245036
• Molar Refractivity: 85.6967 cm^3
• Polarizability: 29.894201 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.282

Product Information

• Purity: 95%