1,6-dimethyl-4-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase ID: 269275
• Molecular Formular: C9H12F3N3O
• Molecular Mass: 235.2062896
• Monoisotopic Mass: 235.09324668
• SMILES: c12c(n([nH]c1=O)C)NC(CC2C(F)(F)F)C
• Canonical SMILES: CC1CC(c2c(N1)n(C)[nH]c2=O)C(F)(F)F
• InChI: InChI=1S/C9H12F3N3O/c1-4-3-5(9(10,11)12)6-7(13-4)15(2)14-8(6)16/h4-5,13H,3H2,1-2H3,(H,14,16)
• InChIKey: SCVOZUXQZCTDAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-4-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC Traditional name: 1,6-dimethyl-4-(trifluoromethyl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-3-one
• Synonyms: 1,6-dimethyl-4-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-3-one

Database IDs

• MDL Number: MFCD17167132
• PubChem SID: 164325185
• PubChem CID: 50987779

CALCULATED PROPERTIES

• Acid pKa: -2.4467773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6066958
• LogD (pH = 7.4): -1.8439587
• Log P: -1.4959474
• Molar Refractivity: 60.6858 cm^3
• Polarizability: 18.63928 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 0.875

Product Information

• Purity: 95%