3-{2-ethyl-4-methyl-6-oxo-2H,6H,7H-pyrazolo[3,4-b]pyridin-7-yl}propanoic acid

• ChemBase ID: 283721
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: c12c(c(cc(=O)n1CCC(=O)O)C)cn(n2)CC
• Canonical SMILES: CCn1cc2c(n1)n(CCC(=O)O)c(=O)cc2C
• InChI: InChI=1S/C12H15N3O3/c1-3-14-7-9-8(2)6-10(16)15(12(9)13-14)5-4-11(17)18/h6-7H,3-5H2,1-2H3,(H,17,18)
• InChIKey: RDRNHZQNSGFGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-ethyl-4-methyl-6-oxo-2H,6H,7H-pyrazolo[3,4-b]pyridin-7-yl}propanoic acid
• IUPAC Traditional name: 3-{2-ethyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl}propanoic acid
• Synonyms: 3-{2-ethyl-4-methyl-6-oxo-2H,6H,7H-pyrazolo[3,4-b]pyridin-7-yl}propanoic acid

Database IDs

• MDL Number: MFCD09834189
• PubChem SID: 180669252
• PubChem CID: 25248112

CALCULATED PROPERTIES

• Acid pKa: 3.9809563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67305106
• LogD (pH = 7.4): -2.3151674
• Log P: 0.8547246
• Molar Refractivity: 77.4266 cm^3
• Polarizability: 24.512896 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.607

Product Information

• Purity: 95%