methyl 1,6-dimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-4-carboxylate

• ChemBase ID: 256169
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: c12c(n([nH]c1=O)C)nc(cc2C(=O)OC)C
• Canonical SMILES: COC(=O)c1cc(C)nc2c1c(=O)[nH]n2C
• InChI: InChI=1S/C10H11N3O3/c1-5-4-6(10(15)16-3)7-8(11-5)13(2)12-9(7)14/h4H,1-3H3,(H,12,14)
• InChIKey: KBDFIZVFNOVMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,6-dimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-4-carboxylate
• IUPAC Traditional name: methyl 1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
• Synonyms: methyl 1,6-dimethyl-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylate

Database IDs

• MDL Number: MFCD10686785
• PubChem SID: 164312079
• PubChem CID: 12536253

CALCULATED PROPERTIES

• Acid pKa: 12.889382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51041853
• LogD (pH = 7.4): 0.5113782
• Log P: 0.51139176
• Molar Refractivity: 67.3377 cm^3
• Polarizability: 20.811094 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.116

Product Information

• Purity: 95%