(4Z)-2-(4-nitrophenyl)-5-phenyl-4-[(piperidin-1-ium-4-ylmethylamino)methylidene]pyrazol-3-one

Systemtic Name: (4Z)-2-(4-nitrophenyl)-5-phenyl-4-[(piperidin-1-ium-4-ylmethylamino)methylidene]pyrazol-3-one Openeye Name: (4Z)-2-(4-nitrophenyl)-5-phenyl-4-[(piperidin-1-ium-4-ylmethylamino)methylene]pyrazol-3-one CAS Name: (4Z)-2-(4-nitrophenyl)-5-phenyl-4-[(4-piperidin-1-iumylmethylamino)methylidene]-3-pyrazolone IUPAC Name: (4Z)-2-(4-nitrophenyl)-5-phenyl-4-[(piperidin-1-ium-4-ylmethylamino)methylidene]pyrazol-3-one Traditional Name: (4Z)-2-(4-nitrophenyl)-5-phenyl-4-[(piperidin-1-ium-4-ylmethylamino)methylene]-2-pyrazolin-3-one Formula: C22H24N5O3+ MolecularWeight: 406.45766

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH2+]CCC1CNC=C2C(=NN(C2=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4

Isomeric SMILES

C1C[NH2+]CCC1CN/C=C\2/C(=NN(C2=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4

InChI

InChI=1S/C22H23N5O3/c28-22-20(15-24-14-16-10-12-23-13-11-16)21(17-4-2-1-3-5-17)25-26(22)18-6-8-19(9-7-18)27(29)30/h1-9,15-16,23-24H,10-14H2/p+1/b20-15-