2-(4-nitrophenyl)-N-[(3S)-2-oxidanylideneazepan-3-yl]-5-phenyl-pyrazole-3-carboxamide

Systemtic Name: 2-(4-nitrophenyl)-N-[(3S)-2-oxidanylideneazepan-3-yl]-5-phenyl-pyrazole-3-carboxamide Openeye Name: 2-(4-nitrophenyl)-N-[(3S)-2-oxoazepan-3-yl]-5-phenyl-pyrazole-3-carboxamide CAS Name: 2-(4-nitrophenyl)-N-[(3S)-2-oxo-3-azepanyl]-5-phenyl-3-pyrazolecarboxamide IUPAC Name: 2-(4-nitrophenyl)-N-[(3S)-2-oxoazepan-3-yl]-5-phenylpyrazole-3-carboxamide Traditional Name: N-[(3S)-2-ketoazepan-3-yl]-2-(4-nitrophenyl)-5-phenyl-pyrazole-3-carboxamide Formula: C22H21N5O4 MolecularWeight: 419.43324

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Descriptors Computed from Structure

Canonical SMILES:

C1CCNC(=O)C(C1)NC(=O)C2=CC(=NN2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4

Isomeric SMILES

C1CCNC(=O)[C@H](C1)NC(=O)C2=CC(=NN2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4

InChI

InChI=1S/C22H21N5O4/c28-21-18(8-4-5-13-23-21)24-22(29)20-14-19(15-6-2-1-3-7-15)25-26(20)16-9-11-17(12-10-16)27(30)31/h1-3,6-7,9-12,14,18H,4-5,8,13H2,(H,23,28)(H,24,29)/t18-/m0/s1