[2-(azepan-1-yl)-2-oxidanylidene-ethyl] (E)-3-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)prop-2-enoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] (E)-3-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)prop-2-enoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] (E)-3-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)prop-2-enoate CAS Name: (E)-3-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-2-propenoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate Traditional Name: (E)-3-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)acrylic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C22H27N3O3 MolecularWeight: 381.46808

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C2=CC=CC=C2)C)C=CC(=O)OCC(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)/C=C/C(=O)OCC(=O)N3CCCCCC3

InChI

InChI=1S/C22H27N3O3/c1-17-20(18(2)25(23-17)19-10-6-5-7-11-19)12-13-22(27)28-16-21(26)24-14-8-3-4-9-15-24/h5-7,10-13H,3-4,8-9,14-16H2,1-2H3/b13-12+