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

• ChemBase ID: 95754
• Molecular Formular: C14H7ClF6N4O
• Molecular Mass: 396.6749992
• Monoisotopic Mass: 396.02125786
• SMILES: n1c(c(c(n1C)Cl)c1nc(no1)c1ccc(cc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1Cl)c1onc(n1)c1ccc(cc1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H7ClF6N4O/c1-25-10(15)8(9(23-25)14(19,20)21)12-22-11(24-26-12)6-2-4-7(5-3-6)13(16,17)18/h2-5H,1H3
• InChIKey: VTPCSSJCCWHPJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01312362
• PubChem SID: 162082403
• PubChem CID: 2780338

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8929954
• LogD (pH = 7.4): 4.8929954
• Log P: 4.8929954
• Molar Refractivity: 112.4715 cm^3
• Polarizability: 29.251034 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true