[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-2-oxidanylidene-ethanoate

Systemtic Name: [1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-2-oxidanylidene-ethanoate Openeye Name: [2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-2-oxo-acetate CAS Name: 2-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-2-oxoacetic acid [1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate Traditional Name: 2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-2-keto-acetic acid [2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C22H27N3O4 MolecularWeight: 397.46748

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3O4/c1-15-19(16(2)25(23-15)18-11-7-6-8-12-18)20(26)22(28)29-17(3)21(27)24-13-9-4-5-10-14-24/h6-8,11-12,17H,4-5,9-10,13-14H2,1-3H3