4-[[4-(2,5-diphenylpyrazol-3-yl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(2,5-diphenylpyrazol-3-yl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(2,5-diphenylpyrazole-3-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(2,5-diphenyl-3-pyrazolyl)-oxomethyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(2,5-diphenylpyrazole-3-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(2,5-diphenylpyrazole-3-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C28H26N5O+ MolecularWeight: 448.53894

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CC(=NN3C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CC(=NN3C4=CC=CC=C4)C5=CC=CC=C5

InChI

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