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

• ChemBase ID: 253507
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c12c(n(nc1C)C)ncc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(C)nn2C
• InChI: InChI=1S/C9H9N3O2/c1-5-7-3-6(9(13)14)4-10-8(7)12(2)11-5/h3-4H,1-2H3,(H,13,14)
• InChIKey: NMGFHFUUCGHRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040553
• PubChem SID: 164309417
• PubChem CID: 16227864

CALCULATED PROPERTIES

• Acid pKa: 3.801108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3508308
• LogD (pH = 7.4): -2.907062
• Log P: 0.24407531
• Molar Refractivity: 60.9325 cm^3
• Polarizability: 18.969175 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.184

Product Information

• Purity: 95%