4-[[4-[1-(phenylmethyl)-3-pyridin-3-yl-pyrazol-4-yl]carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[1-(phenylmethyl)-3-pyridin-3-yl-pyrazol-4-yl]carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[1-benzyl-3-(3-pyridyl)pyrazole-4-carbonyl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[oxo-[1-(phenylmethyl)-3-(3-pyridinyl)-4-pyrazolyl]methyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(1-benzyl-3-pyridin-3-ylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[1-benzyl-3-(3-pyridyl)pyrazole-4-carbonyl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C28H27N6O+ MolecularWeight: 463.55358

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CN(N=C3C4=CN=CC=C4)CC5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CN(N=C3C4=CN=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C28H26N6O/c29-17-22-8-10-24(11-9-22)19-32-13-15-33(16-14-32)28(35)26-21-34(20-23-5-2-1-3-6-23)31-27(26)25-7-4-12-30-18-25/h1-12,18,21H,13-16,19-20H2/p+1