methyl 3-[[4-(2-ethyl-5-methyl-pyrazol-3-yl)carbonyl-7-oxidanylidene-1,4-diazepan-1-yl]methyl]benzoate

Systemtic Name: methyl 3-[[4-(2-ethyl-5-methyl-pyrazol-3-yl)carbonyl-7-oxidanylidene-1,4-diazepan-1-yl]methyl]benzoate Openeye Name: methyl 3-[[4-(2-ethyl-5-methyl-pyrazole-3-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate CAS Name: 3-[[4-[(2-ethyl-5-methyl-3-pyrazolyl)-oxomethyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(2-ethyl-5-methylpyrazole-3-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate Traditional Name: 3-[[4-(2-ethyl-5-methyl-pyrazole-3-carbonyl)-7-keto-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester Formula: C21H26N4O4 MolecularWeight: 398.45554

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=CC(=N1)C)C(=O)N2CCC(=O)N(CC2)CC3=CC=CC(=C3)C(=O)OC

Isomeric SMILES

CCN1C(=CC(=N1)C)C(=O)N2CCC(=O)N(CC2)CC3=CC=CC(=C3)C(=O)OC

InChI

InChI=1S/C21H26N4O4/c1-4-25-18(12-15(2)22-25)20(27)23-9-8-19(26)24(11-10-23)14-16-6-5-7-17(13-16)21(28)29-3/h5-7,12-13H,4,8-11,14H2,1-3H3