methyl 4-[bis[2-(4-nitrophenyl)-3-oxidanylidene-5-phenyl-1H-pyrazol-4-yl]methyl]benzoate

Systemtic Name: methyl 4-[bis[2-(4-nitrophenyl)-3-oxidanylidene-5-phenyl-1H-pyrazol-4-yl]methyl]benzoate Openeye Name: methyl 4-[bis[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]benzoate CAS Name: 4-[bis[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[bis[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]benzoate Traditional Name: 4-[bis[5-keto-1-(4-nitrophenyl)-3-phenyl-3-pyrazolin-4-yl]methyl]benzoic acid methyl ester Formula: C39H28N6O8 MolecularWeight: 708.67502

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(C2=C(NN(C2=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C5=C(NN(C5=O)C6=CC=C(C=C6)[N+](=O)[O-])C7=CC=CC=C7

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(C2=C(NN(C2=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C5=C(NN(C5=O)C6=CC=C(C=C6)[N+](=O)[O-])C7=CC=CC=C7

InChI

InChI=1S/C39H28N6O8/c1-53-39(48)27-14-12-24(13-15-27)32(33-35(25-8-4-2-5-9-25)40-42(37(33)46)28-16-20-30(21-17-28)44(49)50)34-36(26-10-6-3-7-11-26)41-43(38(34)47)29-18-22-31(23-19-29)45(51)52/h2-23,32,40-41H,1H3