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

Systemtic Name: 4-[[4-(1-phenyl-3-pyridin-3-yl-pyrazol-4-yl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[1-phenyl-3-(3-pyridyl)pyrazole-4-carbonyl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[oxo-[1-phenyl-3-(3-pyridinyl)-4-pyrazolyl]methyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[1-phenyl-3-(3-pyridyl)pyrazole-4-carbonyl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C27H25N6O+ MolecularWeight: 449.527

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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)C5=CC=CC=C5

Isomeric SMILES

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

InChI

InChI=1S/C27H24N6O/c28-17-21-8-10-22(11-9-21)19-31-13-15-32(16-14-31)27(34)25-20-33(24-6-2-1-3-7-24)30-26(25)23-5-4-12-29-18-23/h1-12,18,20H,13-16,19H2/p+1