1-methanesulfonyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 95788
• Molecular Formular: C5H5F3N2O2S
• Molecular Mass: 214.1656096
• Monoisotopic Mass: 214.00238307
• SMILES: n1(S(=O)(=O)C)nc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccn(n1)S(=O)(=O)C)(F)F
• InChI: InChI=1S/C5H5F3N2O2S/c1-13(11,12)10-3-2-4(9-10)5(6,7)8/h2-3H,1H3
• InChIKey: YAECRYDWMCMVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1-methanesulfonyl-3-(trifluoromethyl)pyrazole
• Synonyms: 1-(methylsulphonyl)-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00174221
• PubChem SID: 162082437
• PubChem CID: 2780399

CALCULATED PROPERTIES

• Molar Refractivity: 38.2184 cm^3
• Polarizability: 14.797191 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3559765
• LogD (pH = 7.4): 0.35597652
• Log P: 0.35597652