1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)ethanone

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-(4-nitro-1-pyrazolyl)ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)ethanone Traditional Name: 2-(4-nitropyrazol-1-yl)-1-(4-piperonylpiperazin-4-ium-1-yl)ethanone Formula: C17H20N5O5+ MolecularWeight: 374.3712

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CN4C=C(C=N4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CN4C=C(C=N4)[N+](=O)[O-]

InChI

InChI=1S/C17H19N5O5/c23-17(11-21-10-14(8-18-21)22(24)25)20-5-3-19(4-6-20)9-13-1-2-15-16(7-13)27-12-26-15/h1-2,7-8,10H,3-6,9,11-12H2/p+1