methyl 3-{1,4,6-trimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}propanoate

• ChemBase ID: 256082
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: c12c(c(=O)[nH]n1C)c(c(c(n2)C)CCC(=O)OC)C
• Canonical SMILES: COC(=O)CCc1c(C)nc2c(c1C)c(=O)[nH]n2C
• InChI: InChI=1S/C13H17N3O3/c1-7-9(5-6-10(17)19-4)8(2)14-12-11(7)13(18)15-16(12)3/h5-6H2,1-4H3,(H,15,18)
• InChIKey: YULFGTYPJGMUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{1,4,6-trimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}propanoate
• IUPAC Traditional name: methyl 3-{1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl}propanoate
• Synonyms: methyl 3-(1,4,6-trimethyl-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)propanoate

Database IDs

• MDL Number: MFCD10686748
• PubChem SID: 164311992
• PubChem CID: 25312931

CALCULATED PROPERTIES

• Acid pKa: 9.305417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0897294
• LogD (pH = 7.4): 1.2407467
• Log P: 1.2495472
• Molar Refractivity: 81.0313 cm^3
• Polarizability: 26.2338 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.557

Product Information

• Purity: 95%