5-{2-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethenyl}-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

• ChemBase ID: 95759
• Molecular Formular: C16H9ClF6N4O
• Molecular Mass: 422.7122792
• Monoisotopic Mass: 422.03690793
• SMILES: n1c(c(c(n1C)Cl)/C=C/c1nc(no1)c1ccc(cc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1Cl)/C=C/c1onc(n1)c1ccc(cc1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H9ClF6N4O/c1-27-13(17)10(12(25-27)16(21,22)23)6-7-11-24-14(26-28-11)8-2-4-9(5-3-8)15(18,19)20/h2-7H,1H3
• InChIKey: MXEUVPHEEBOJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethenyl}-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{2-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethenyl}-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• Synonyms: 5-{2-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]vinyl}-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD09998111
• PubChem SID: 162082408
• PubChem CID: 5709209

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6518335
• LogD (pH = 7.4): 5.651834
• Log P: 5.651834
• Molar Refractivity: 112.2268 cm^3
• Polarizability: 32.055008 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false