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

Systemtic Name: [(2R)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] (E)-3-(5-chloranyl-3-methyl-1-phenyl-pyrazol-4-yl)prop-2-enoate Openeye Name: [(1R)-2-(azepan-1-yl)-1-methyl-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 [(2R)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] (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 [(1R)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C22H26ClN3O3 MolecularWeight: 415.91314

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=NN(C(=C1/C=C/C(=O)O[C@H](C)C(=O)N2CCCCCC2)Cl)C3=CC=CC=C3

InChI

InChI=1S/C22H26ClN3O3/c1-16-19(21(23)26(24-16)18-10-6-5-7-11-18)12-13-20(27)29-17(2)22(28)25-14-8-3-4-9-15-25/h5-7,10-13,17H,3-4,8-9,14-15H2,1-2H3/b13-12+/t17-/m1/s1