4-[[4-(4-pyrazol-1-ylphenyl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(4-pyrazol-1-ylphenyl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(4-pyrazol-1-ylbenzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[oxo-[4-(1-pyrazolyl)phenyl]methyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(4-pyrazol-1-ylbenzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(4-pyrazol-1-ylbenzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C22H22N5O+ MolecularWeight: 372.44298

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CC=C(C=C3)N4C=CC=N4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CC=C(C=C3)N4C=CC=N4

InChI

InChI=1S/C22H21N5O/c23-16-18-2-4-19(5-3-18)17-25-12-14-26(15-13-25)22(28)20-6-8-21(9-7-20)27-11-1-10-24-27/h1-11H,12-15,17H2/p+1