(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(1-phenyl-3-pyridin-3-yl-pyrazol-4-yl)prop-2-en-1-one

Systemtic Name: (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(1-phenyl-3-pyridin-3-yl-pyrazol-4-yl)prop-2-en-1-one Openeye Name: (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-[1-phenyl-3-(3-pyridyl)pyrazol-4-yl]prop-2-en-1-one CAS Name: (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-[1-phenyl-3-(3-pyridinyl)-4-pyrazolyl]-2-propen-1-one IUPAC Name: (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one Traditional Name: (E)-3-[1-phenyl-3-(3-pyridyl)pyrazol-4-yl]-1-(4-piperonylpiperazin-4-ium-1-yl)prop-2-en-1-one Formula: C29H28N5O3+ MolecularWeight: 494.56432

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C=CC4=CN(N=C4C5=CN=CC=C5)C6=CC=CC=C6

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)/C=C/C4=CN(N=C4C5=CN=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C29H27N5O3/c35-28(33-15-13-32(14-16-33)19-22-8-10-26-27(17-22)37-21-36-26)11-9-24-20-34(25-6-2-1-3-7-25)31-29(24)23-5-4-12-30-18-23/h1-12,17-18,20H,13-16,19,21H2/p+1/b11-9+