methyl 1-(4-fluorophenyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate

• ChemBase ID: 115324
• Molecular Formular: C16H14FN3O2
• Molecular Mass: 299.2996632
• Monoisotopic Mass: 299.10700492
• SMILES: c12n(nc(c1c(C(=O)OC)cc(n2)C)C)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cc(C)nc2c1c(C)nn2c1ccc(cc1)F
• InChI: InChI=1S/C16H14FN3O2/c1-9-8-13(16(21)22-3)14-10(2)19-20(15(14)18-9)12-6-4-11(17)5-7-12/h4-8H,1-3H3
• InChIKey: AQTUFWSVUJSSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-fluorophenyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate
• IUPAC Traditional name: methyl 1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate
• Synonyms: methyl 1-(4-fluorophenyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate

Database IDs

• MDL Number: MFCD09468177
• PubChem SID: 162100012
• PubChem CID: 25247445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6366093
• LogD (pH = 7.4): 2.6366506
• Log P: 2.636651
• Molar Refractivity: 79.9678 cm^3
• Polarizability: 30.966677 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.79153

Product Information

• Purity: 95+%