2-[4-[[3-(1-benzofuran-2-yl)-1-(phenylmethyl)pyrazol-4-yl]methyl]piperazin-4-ium-1-yl]pyrimidine

Systemtic Name: 2-[4-[[3-(1-benzofuran-2-yl)-1-(phenylmethyl)pyrazol-4-yl]methyl]piperazin-4-ium-1-yl]pyrimidine Openeye Name: 2-[4-[[3-(benzofuran-2-yl)-1-benzyl-pyrazol-4-yl]methyl]piperazin-4-ium-1-yl]pyrimidine CAS Name: 2-[4-[[3-(2-benzofuranyl)-1-(phenylmethyl)-4-pyrazolyl]methyl]-1-piperazin-4-iumyl]pyrimidine IUPAC Name: 2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-4-ium-1-yl]pyrimidine Traditional Name: 2-[4-[[3-(benzofuran-2-yl)-1-benzyl-pyrazol-4-yl]methyl]piperazin-4-ium-1-yl]pyrimidine Formula: C27H27N6O+ MolecularWeight: 451.54288

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CN(N=C2C3=CC4=CC=CC=C4O3)CC5=CC=CC=C5)C6=NC=CC=N6

Isomeric SMILES

C1CN(CC[NH+]1CC2=CN(N=C2C3=CC4=CC=CC=C4O3)CC5=CC=CC=C5)C6=NC=CC=N6

InChI

InChI=1S/C27H26N6O/c1-2-7-21(8-3-1)18-33-20-23(26(30-33)25-17-22-9-4-5-10-24(22)34-25)19-31-13-15-32(16-14-31)27-28-11-6-12-29-27/h1-12,17,20H,13-16,18-19H2/p+1