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

• ChemBase ID: 115331
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c12n(nc(c1c(C(=O)OC)cc(n2)C)C)c1ccccc1
• Canonical SMILES: COC(=O)c1cc(C)nc2c1c(C)nn2c1ccccc1
• InChI: InChI=1S/C16H15N3O2/c1-10-9-13(16(20)21-3)14-11(2)18-19(15(14)17-10)12-7-5-4-6-8-12/h4-9H,1-3H3
• InChIKey: QJQMDWMUJAWJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05667587
• PubChem SID: 162100300
• PubChem CID: 17025734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4939072
• LogD (pH = 7.4): 2.4939487
• Log P: 2.4939492
• Molar Refractivity: 79.7514 cm^3
• Polarizability: 31.309181 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.63853

Product Information

• Purity: 95+%