1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5-(3,3,5-trimethylazepan-1-yl)pyrazole-4-carbonitrile

Systemtic Name: 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5-(3,3,5-trimethylazepan-1-yl)pyrazole-4-carbonitrile Openeye Name: 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5-(3,3,5-trimethylazepan-1-yl)pyrazole-4-carbonitrile CAS Name: 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5-(3,3,5-trimethyl-1-azepanyl)-4-pyrazolecarbonitrile IUPAC Name: 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5-(3,3,5-trimethylazepan-1-yl)pyrazole-4-carbonitrile Traditional Name: 1-(4-mesylphenyl)-3-(trifluoromethyl)-5-(3,3,5-trimethylazepan-1-yl)pyrazole-4-carbonitrile Formula: C21H25F3N4O2S MolecularWeight: 454.50901

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC(C1)(C)C)C2=C(C(=NN2C3=CC=C(C=C3)S(=O)(=O)C)C(F)(F)F)C#N

Isomeric SMILES

CC1CCN(CC(C1)(C)C)C2=C(C(=NN2C3=CC=C(C=C3)S(=O)(=O)C)C(F)(F)F)C#N

InChI

InChI=1S/C21H25F3N4O2S/c1-14-9-10-27(13-20(2,3)11-14)19-17(12-25)18(21(22,23)24)26-28(19)15-5-7-16(8-6-15)31(4,29)30/h5-8,14H,9-11,13H2,1-4H3