[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate

Systemtic Name: [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate Openeye Name: [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxo-ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [2-[3-(3,5-dimethyl-1-pyrazolyl)propylamino]-2-oxoethyl] ester IUPAC Name: [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-keto-ethyl] ester Formula: C18H22N4O5 MolecularWeight: 374.39108

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NN1CCCNC(=O)COC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])C)C

Isomeric SMILES

CC1=CC(=NN1CCCNC(=O)COC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])C)C

InChI

InChI=1S/C18H22N4O5/c1-12-9-15(5-6-16(12)22(25)26)18(24)27-11-17(23)19-7-4-8-21-14(3)10-13(2)20-21/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,19,23)