[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]-(1-phenyl-3-pyridin-3-yl-pyrazol-4-yl)methanone

Systemtic Name: [4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]-(1-phenyl-3-pyridin-3-yl-pyrazol-4-yl)methanone Openeye Name: (4-benzyl-1,4-diazepan-4-ium-1-yl)-[1-phenyl-3-(3-pyridyl)pyrazol-4-yl]methanone CAS Name: [4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]-[1-phenyl-3-(3-pyridinyl)-4-pyrazolyl]methanone IUPAC Name: (4-benzyl-1,4-diazepan-4-ium-1-yl)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone Traditional Name: (4-benzyl-1,4-diazepan-4-ium-1-yl)-[1-phenyl-3-(3-pyridyl)pyrazol-4-yl]methanone Formula: C27H28N5O+ MolecularWeight: 438.54412

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=CN(N=C2C3=CN=CC=C3)C4=CC=CC=C4)CC5=CC=CC=C5

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=CN(N=C2C3=CN=CC=C3)C4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C27H27N5O/c33-27(31-16-8-15-30(17-18-31)20-22-9-3-1-4-10-22)25-21-32(24-12-5-2-6-13-24)29-26(25)23-11-7-14-28-19-23/h1-7,9-14,19,21H,8,15-18,20H2/p+1