[4-[1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-oxidanylidene-butyl] nitrate

Systemtic Name: [4-[1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-oxidanylidene-butyl] nitrate Openeye Name: [4-[5-(4-methylsulfonylphenyl)-1-(p-tolyl)pyrazol-3-yl]-4-oxo-butyl] nitrate CAS Name: nitric acid [4-[1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-pyrazolyl]-4-oxobutyl] ester IUPAC Name: [4-[1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-oxobutyl] nitrate Traditional Name: nitric acid [4-keto-4-[5-(4-mesylphenyl)-1-(p-tolyl)pyrazol-3-yl]butyl] ester Formula: C21H21N3O6S MolecularWeight: 443.47294

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C(=CC(=N2)C(=O)CCCO[N+](=O)[O-])C3=CC=C(C=C3)S(=O)(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)N2C(=CC(=N2)C(=O)CCCO[N+](=O)[O-])C3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C21H21N3O6S/c1-15-5-9-17(10-6-15)23-20(16-7-11-18(12-8-16)31(2,28)29)14-19(22-23)21(25)4-3-13-30-24(26)27/h5-12,14H,3-4,13H2,1-2H3