[1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanyl-pyrazol-4-yl]methyl 4-cyanobenzoate

Systemtic Name: [1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanyl-pyrazol-4-yl]methyl 4-cyanobenzoate Openeye Name: [1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanyl-pyrazol-4-yl]methyl 4-cyanobenzoate CAS Name: 4-cyanobenzoic acid [1-methyl-3-phenyl-5-[[3-(trifluoromethyl)phenyl]thio]-4-pyrazolyl]methyl ester IUPAC Name: [1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-cyanobenzoate Traditional Name: 4-cyanobenzoic acid [1-methyl-3-phenyl-5-[[3-(trifluoromethyl)phenyl]thio]pyrazol-4-yl]methyl ester Formula: C26H18F3N3O2S MolecularWeight: 493.50023

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=C(C(=N1)C2=CC=CC=C2)COC(=O)C3=CC=C(C=C3)C#N)SC4=CC=CC(=C4)C(F)(F)F

Isomeric SMILES

CN1C(=C(C(=N1)C2=CC=CC=C2)COC(=O)C3=CC=C(C=C3)C#N)SC4=CC=CC(=C4)C(F)(F)F

InChI

InChI=1S/C26H18F3N3O2S/c1-32-24(35-21-9-5-8-20(14-21)26(27,28)29)22(23(31-32)18-6-3-2-4-7-18)16-34-25(33)19-12-10-17(15-30)11-13-19/h2-14H,16H2,1H3