(2E)-3-[6-oxo-1-(propan-2-yl)-1H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid

• ChemBase ID: 246417
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: c12[nH]c(=O)c(cc1cnn2C(C)C)/C=C/C(=O)O
• Canonical SMILES: CC(n1ncc2c1[nH]c(=O)c(c2)/C=C/C(=O)O)C
• InChI: InChI=1S/C12H13N3O3/c1-7(2)15-11-9(6-13-15)5-8(12(18)14-11)3-4-10(16)17/h3-7H,1-2H3,(H,14,18)(H,16,17)/b4-3+
• InChIKey: GARHFICJXPAVMG-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[6-oxo-1-(propan-2-yl)-1H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{1-isopropyl-6-oxo-7H-pyrazolo[3,4-b]pyridin-5-yl}prop-2-enoic acid
• Synonyms: 3-(1-isopropyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)acrylic acid

Database IDs

• MDL Number: MFCD06660822
• PubChem SID: 164302327
• PubChem CID: 6235465

CALCULATED PROPERTIES

• Acid pKa: 3.6979463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95086336
• LogD (pH = 7.4): -2.4563618
• Log P: 0.8499459
• Molar Refractivity: 78.9211 cm^3
• Polarizability: 24.26437 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.59

Product Information

• Purity: 95%