[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitro-pyrazol-3-yl)methanone

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C(=N1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

CN1C=C(C(=N1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C17H19N5O5/c1-19-10-13(22(24)25)16(18-19)17(23)21-6-4-20(5-7-21)9-12-2-3-14-15(8-12)27-11-26-14/h2-3,8,10H,4-7,9,11H2,1H3/p+1