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

• ChemBase ID: 95709
• Molecular Formular: C17H11ClF6N4O
• Molecular Mass: 436.7388592
• Monoisotopic Mass: 436.05255799
• SMILES: n1(c(c(c(n1)C)/C=C/c1nc(no1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl)C
• Canonical SMILES: Cc1nn(c(c1/C=C/c1onc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl)C
• InChI: InChI=1S/C17H11ClF6N4O/c1-8-12(14(18)28(2)26-8)3-4-13-25-15(27-29-13)9-5-10(16(19,20)21)7-11(6-9)17(22,23)24/h3-7H,1-2H3
• InChIKey: FVDQLEVRBUKBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)ethenyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethenyl]-1,2,4-oxadiazole
• Synonyms: 5-[2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)vinyl]-3-[3,5-di(trifluoromethyl)phenyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD09998110
• PubChem SID: 162082358
• PubChem CID: 5709185

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.465232
• LogD (pH = 7.4): 5.465446
• Log P: 5.465449
• Molar Refractivity: 117.1903 cm^3
• Polarizability: 33.76311 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false