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

Systemtic Name: [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-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] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-keto-ethyl] ester Formula: C18H22N4O5S MolecularWeight: 406.45608

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H22N4O5S/c1-12-9-13(2)21(20-12)8-4-7-19-17(23)11-27-18(24)14-5-6-16(28-3)15(10-14)22(25)26/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,19,23)