4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-cyclohexyl-piperazin-4-ium-2-one

Systemtic Name: 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-cyclohexyl-piperazin-4-ium-2-one Openeye Name: 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-cyclohexyl-piperazin-4-ium-2-one CAS Name: 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-cyclohexyl-2-piperazin-4-iumone IUPAC Name: 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-cyclohexylpiperazin-4-ium-2-one Traditional Name: 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-cyclohexyl-piperazin-4-ium-2-one Formula: C21H27N4O3+ MolecularWeight: 383.46408

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)N2CC[NH+](CC2=O)CC3=C(NN=C3)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CCC(CC1)N2CC[NH+](CC2=O)CC3=C(NN=C3)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H26N4O3/c26-20-13-24(8-9-25(20)17-4-2-1-3-5-17)12-16-11-22-23-21(16)15-6-7-18-19(10-15)28-14-27-18/h6-7,10-11,17H,1-5,8-9,12-14H2,(H,22,23)/p+1