4-[[4-(1,3-diphenylpyrazol-4-yl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(1,3-diphenylpyrazol-4-yl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(1,3-diphenylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(1,3-diphenyl-4-pyrazolyl)-oxomethyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(1,3-diphenylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(1,3-diphenylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C28H26N5O+ MolecularWeight: 448.53894

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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=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

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

InChI

InChI=1S/C28H25N5O/c29-19-22-11-13-23(14-12-22)20-31-15-17-32(18-16-31)28(34)26-21-33(25-9-5-2-6-10-25)30-27(26)24-7-3-1-4-8-24/h1-14,21H,15-18,20H2/p+1