ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-3-oxidanylidene-5-pyrazol-1-yl-pentanoate

Systemtic Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-3-oxidanylidene-5-pyrazol-1-yl-pentanoate Openeye Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-3-oxo-5-pyrazol-1-yl-pentanoate CAS Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-3-oxo-5-(1-pyrazolyl)pentanoic acid ethyl ester IUPAC Name: ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-3-oxo-5-pyrazol-1-ylpentanoate Traditional Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-3-keto-5-pyrazol-1-yl-valeric acid ethyl ester Formula: C19H21N3O7 MolecularWeight: 403.38594

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C(C[N+](=O)[O-])C1=CC2=C(C=C1)OCO2)C(=O)CCN3C=CC=N3

Isomeric SMILES

CCOC(=O)C(C(C[N+](=O)[O-])C1=CC2=C(C=C1)OCO2)C(=O)CCN3C=CC=N3

InChI

InChI=1S/C19H21N3O7/c1-2-27-19(24)18(15(23)6-9-21-8-3-7-20-21)14(11-22(25)26)13-4-5-16-17(10-13)29-12-28-16/h3-5,7-8,10,14,18H,2,6,9,11-12H2,1H3