1-methyl-3-(thiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 95891
• Molecular Formular: C9H7F3N2S
• Molecular Mass: 232.2254896
• Monoisotopic Mass: 232.02820389
• SMILES: n1(c(cc(n1)c1cccs1)C(F)(F)F)C
• Canonical SMILES: Cn1nc(cc1C(F)(F)F)c1cccs1
• InChI: InChI=1S/C9H7F3N2S/c1-14-8(9(10,11)12)5-6(13-14)7-3-2-4-15-7/h2-5H,1H3
• InChIKey: XFKJHEOGGKXEHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(thiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1-methyl-3-(thiophen-2-yl)-5-(trifluoromethyl)pyrazole
• Synonyms: 1-Methyl-3-thien-2-yl-5-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD02089760
• PubChem SID: 162082540
• PubChem CID: 2780594

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0091698
• LogD (pH = 7.4): 3.009179
• Log P: 3.009179
• Molar Refractivity: 62.4667 cm^3
• Polarizability: 19.65246 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant