4-chloro-1,3-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

• ChemBase ID: 82483
• Molecular Formular: C12H15ClN4O
• Molecular Mass: 266.7267
• Monoisotopic Mass: 266.0934388
• SMILES: n1c(c2c(ncc(c2Cl)C(=O)NC(C)C)n1C)C
• Canonical SMILES: CC(NC(=O)c1cnc2c(c1Cl)c(C)nn2C)C
• InChI: InChI=1S/C12H15ClN4O/c1-6(2)15-12(18)8-5-14-11-9(10(8)13)7(3)16-17(11)4/h5-6H,1-4H3,(H,15,18)
• InChIKey: WSVNQPWMGMAUSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
• IUPAC Traditional name: 4-chloro-N-isopropyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
• Synonyms: N5-isopropyl-4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

Database IDs

• MDL Number: MFCD00123147
• PubChem SID: 162069602
• PubChem CID: 2778632

CALCULATED PROPERTIES

• Acid pKa: 13.437584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1527672
• LogD (pH = 7.4): 1.1528857
• Log P: 1.1528876
• Molar Refractivity: 81.6236 cm^3
• Polarizability: 26.902567 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true