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

Systemtic Name: 5-(azepan-4-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile Openeye Name: 5-(azepan-4-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile CAS Name: 5-(4-azepanyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4-pyrazolecarbonitrile IUPAC Name: 5-(azepan-4-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile Traditional Name: 5-(azepan-4-yl)-1-(4-mesylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile Formula: C18H19F3N4O2S MolecularWeight: 412.42927

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)N2C(=C(C(=N2)C(F)(F)F)C#N)C3CCCNCC3

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)N2C(=C(C(=N2)C(F)(F)F)C#N)C3CCCNCC3

InChI

InChI=1S/C18H19F3N4O2S/c1-28(26,27)14-6-4-13(5-7-14)25-16(12-3-2-9-23-10-8-12)15(11-22)17(24-25)18(19,20)21/h4-7,12,23H,2-3,8-10H2,1H3