[2-[(3S)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-[(3S)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-[(3S)-5-(2-naphthyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[(3S)-5-(2-naphthalenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] ester IUPAC Name: [2-[(3S)-5-naphthalen-2-yl-3-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-keto-2-[(5S)-3-(2-naphthyl)-5-phenyl-3-pyrazolin-1-yl]ethyl] ester Formula: C29H23N3O7S MolecularWeight: 557.57382

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)N2C(C=C(N2)C3=CC4=CC=CC=C4C=C3)C5=CC=CC=C5)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)N2[C@@H](C=C(N2)C3=CC4=CC=CC=C4C=C3)C5=CC=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C29H23N3O7S/c1-40(37,38)27-14-13-23(16-26(27)32(35)36)29(34)39-18-28(33)31-25(20-8-3-2-4-9-20)17-24(30-31)22-12-11-19-7-5-6-10-21(19)15-22/h2-17,25,30H,18H2,1H3/t25-/m0/s1