(2-oxidanylideneazepan-3-yl) 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

Systemtic Name: (2-oxidanylideneazepan-3-yl) 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate Openeye Name: (2-oxoazepan-3-yl) 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate CAS Name: 4-methoxy-1-[3-(trifluoromethyl)phenyl]-3-pyrazolecarboxylic acid (2-oxo-3-azepanyl) ester IUPAC Name: (2-oxoazepan-3-yl) 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate Traditional Name: 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (2-ketoazepan-3-yl) ester Formula: C18H18F3N3O4 MolecularWeight: 397.34843

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CN(N=C1C(=O)OC2CCCCNC2=O)C3=CC=CC(=C3)C(F)(F)F

Isomeric SMILES

COC1=CN(N=C1C(=O)OC2CCCCNC2=O)C3=CC=CC(=C3)C(F)(F)F

InChI

InChI=1S/C18H18F3N3O4/c1-27-14-10-24(12-6-4-5-11(9-12)18(19,20)21)23-15(14)17(26)28-13-7-2-3-8-22-16(13)25/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,22,25)