[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-(4-chloranyl-3,5-dimethyl-pyrazol-1-yl)benzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-(4-chloranyl-3,5-dimethyl-pyrazol-1-yl)benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 4-(4-chloro-3,5-dimethyl-pyrazol-1-yl)benzoate CAS Name: 4-(4-chloro-3,5-dimethyl-1-pyrazolyl)benzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate Traditional Name: 4-(4-chloro-3,5-dimethyl-pyrazol-1-yl)benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C20H24ClN3O3 MolecularWeight: 389.87586

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24ClN3O3/c1-14-19(21)15(2)24(22-14)17-9-7-16(8-10-17)20(26)27-13-18(25)23-11-5-3-4-6-12-23/h7-10H,3-6,11-13H2,1-2H3