4-[(4-butylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

Systemtic Name: 4-[(4-butylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one Openeye Name: 4-[(4-butylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one CAS Name: 4-[[4-(butylthio)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one IUPAC Name: 4-[(4-butylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one Traditional Name: 4-[4-(butylthio)benzyl]-5-(trifluoromethyl)-3-pyrazolin-3-one Formula: C15H17F3N2OS MolecularWeight: 330.36849

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=CC=C(C=C1)CC2=C(NNC2=O)C(F)(F)F

Isomeric SMILES

CCCCSC1=CC=C(C=C1)CC2=C(NNC2=O)C(F)(F)F

InChI

InChI=1S/C15H17F3N2OS/c1-2-3-8-22-11-6-4-10(5-7-11)9-12-13(15(16,17)18)19-20-14(12)21/h4-7H,2-3,8-9H2,1H3,(H2,19,20,21)