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

• ChemBase ID: 42839
• Molecular Formular: C9H8F3N3O
• Molecular Mass: 231.1745296
• Monoisotopic Mass: 231.06194655
• SMILES: [nH]1c(=O)cc(c2c1n(nc2C)C)C(F)(F)F
• Canonical SMILES: O=c1cc(c2c([nH]1)n(C)nc2C)C(F)(F)F
• InChI: InChI=1S/C9H8F3N3O/c1-4-7-5(9(10,11)12)3-6(16)13-8(7)15(2)14-4/h3H,1-2H3,(H,13,16)
• InChIKey: KZACOJWFPMIYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06195730
• PubChem SID: 162047602
• PubChem CID: 615805

CALCULATED PROPERTIES

• Acid pKa: 13.093191
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9094842
• LogD (pH = 7.4): 0.90948445
• Log P: 0.9094853
• Molar Refractivity: 63.2419 cm^3
• Polarizability: 17.881859 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237 °C; 235-237°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%