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

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] (E)-3-(5-chloranyl-3-methyl-1-phenyl-pyrazol-4-yl)prop-2-enoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] (E)-3-(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)prop-2-enoate CAS Name: (E)-3-(5-chloro-3-methyl-1-phenyl-4-pyrazolyl)-2-propenoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate Traditional Name: (E)-3-(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)acrylic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C21H24ClN3O3 MolecularWeight: 401.88656

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C=CC(=O)OCC(=O)N2CCCCCC2)Cl)C3=CC=CC=C3

Isomeric SMILES

CC1=NN(C(=C1/C=C/C(=O)OCC(=O)N2CCCCCC2)Cl)C3=CC=CC=C3

InChI

InChI=1S/C21H24ClN3O3/c1-16-18(21(22)25(23-16)17-9-5-4-6-10-17)11-12-20(27)28-15-19(26)24-13-7-2-3-8-14-24/h4-6,9-12H,2-3,7-8,13-15H2,1H3/b12-11+