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

• ChemBase ID: 283681
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c12c(n(nc2)CC)nc(cc1C(=O)O)C
• Canonical SMILES: CCn1ncc2c1nc(C)cc2C(=O)O
• InChI: InChI=1S/C10H11N3O2/c1-3-13-9-8(5-11-13)7(10(14)15)4-6(2)12-9/h4-5H,3H2,1-2H3,(H,14,15)
• InChIKey: JTTJVZMRWYUXBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06805326
• PubChem SID: 180669212
• PubChem CID: 16791889

CALCULATED PROPERTIES

• Acid pKa: 3.52405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.254109
• LogD (pH = 7.4): -2.6528797
• Log P: 0.7155344
• Molar Refractivity: 65.6811 cm^3
• Polarizability: 20.807627 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.646

Product Information

• Purity: 95%