4-[[2-(4-ethanoylpiperazin-1-ium-1-yl)ethylamino]methylidene]-2-(4-nitrophenyl)-5-propyl-pyrazol-3-one

Systemtic Name: 4-[[2-(4-ethanoylpiperazin-1-ium-1-yl)ethylamino]methylidene]-2-(4-nitrophenyl)-5-propyl-pyrazol-3-one Openeye Name: 4-[[2-(4-acetylpiperazin-1-ium-1-yl)ethylamino]methylene]-2-(4-nitrophenyl)-5-propyl-pyrazol-3-one CAS Name: 4-[[2-(4-acetyl-1-piperazin-1-iumyl)ethylamino]methylidene]-2-(4-nitrophenyl)-5-propyl-3-pyrazolone IUPAC Name: 4-[[2-(4-acetylpiperazin-1-ium-1-yl)ethylamino]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one Traditional Name: 4-[[2-(4-acetylpiperazin-1-ium-1-yl)ethylamino]methylene]-2-(4-nitrophenyl)-5-propyl-2-pyrazolin-3-one Formula: C21H29N6O4+ MolecularWeight: 429.49276

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NN(C(=O)C1=CNCC[NH+]2CCN(CC2)C(=O)C)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CCCC1=NN(C(=O)C1=CNCC[NH+]2CCN(CC2)C(=O)C)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H28N6O4/c1-3-4-20-19(15-22-9-10-24-11-13-25(14-12-24)16(2)28)21(29)26(23-20)17-5-7-18(8-6-17)27(30)31/h5-8,15,22H,3-4,9-14H2,1-2H3/p+1