1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone

Systemtic Name: 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone Openeye Name: 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone CAS Name: 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone Traditional Name: 1-[(5R)-5-(4-methoxyphenyl)-3-phenyl-2-pyrazolin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone Formula: C27H31N5O2+2 MolecularWeight: 457.56734

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2CC(=NN2C(=O)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)C5=CC=CC=C5

Isomeric SMILES

COC1=CC=C(C=C1)[C@H]2CC(=NN2C(=O)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)C5=CC=CC=C5

InChI

InChI=1S/C27H29N5O2/c1-34-23-12-10-22(11-13-23)25-19-24(21-7-3-2-4-8-21)29-32(25)27(33)20-30-15-17-31(18-16-30)26-9-5-6-14-28-26/h2-14,25H,15-20H2,1H3/p+2/t25-/m1/s1