1-methyl-3-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 97127
• Molecular Formular: C8H6F3N3
• Molecular Mass: 201.1485496
• Monoisotopic Mass: 201.05138187
• SMILES: n1cc2c(cc1)n(nc2C(F)(F)F)C
• Canonical SMILES: FC(c1nn(c2c1cncc2)C)(F)F
• InChI: InChI=1S/C8H6F3N3/c1-14-6-2-3-12-4-5(6)7(13-14)8(9,10)11/h2-4H,1H3
• InChIKey: GNIUIUYPKHPFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 1-methyl-3-(trifluoromethyl)pyrazolo[4,3-c]pyridine
• Synonyms: 1-Methyl-3-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridine

Database IDs

• PubChem SID: 162104902
• PubChem CID: 10798117

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7029683
• LogD (pH = 7.4): 1.4117681
• Log P: 1.4660101
• Molar Refractivity: 54.7339 cm^3
• Polarizability: 16.657644 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant