[4-[2-(4-bromophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]-4-oxidanylidene-butyl] nitrate

Systemtic Name: [4-[2-(4-bromophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]-4-oxidanylidene-butyl] nitrate Openeye Name: [4-[2-(4-bromophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]-4-oxo-butyl] nitrate CAS Name: nitric acid [4-[2-(4-bromophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]-4-oxobutyl] ester IUPAC Name: [4-[2-(4-bromophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]-4-oxobutyl] nitrate Traditional Name: nitric acid [4-[2-(4-bromophenyl)-3-(4-mesylphenyl)-3-pyrazolin-3-yl]-4-keto-butyl] ester Formula: C20H20BrN3O6S MolecularWeight: 510.3583

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)C2(C=CNN2C3=CC=C(C=C3)Br)C(=O)CCCO[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)C2(C=CNN2C3=CC=C(C=C3)Br)C(=O)CCCO[N+](=O)[O-]

InChI

InChI=1S/C20H20BrN3O6S/c1-31(28,29)18-10-4-15(5-11-18)20(19(25)3-2-14-30-24(26)27)12-13-22-23(20)17-8-6-16(21)7-9-17/h4-13,22H,2-3,14H2,1H3