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

Systemtic Name: [4-[5-(4-methylsulfonylphenyl)-3-phenyl-pyrazol-3-yl]-4-oxidanylidene-butyl] nitrate Openeye Name: [4-[5-(4-methylsulfonylphenyl)-3-phenyl-pyrazol-3-yl]-4-oxo-butyl] nitrate CAS Name: nitric acid [4-[5-(4-methylsulfonylphenyl)-3-phenyl-3-pyrazolyl]-4-oxobutyl] ester IUPAC Name: [4-[5-(4-methylsulfonylphenyl)-3-phenylpyrazol-3-yl]-4-oxobutyl] nitrate Traditional Name: nitric acid [4-keto-4-[5-(4-mesylphenyl)-3-phenyl-pyrazol-3-yl]butyl] ester Formula: C20H19N3O6S MolecularWeight: 429.44636

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)C2=CC(N=N2)(C3=CC=CC=C3)C(=O)CCCO[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)C2=CC(N=N2)(C3=CC=CC=C3)C(=O)CCCO[N+](=O)[O-]

InChI

InChI=1S/C20H19N3O6S/c1-30(27,28)17-11-9-15(10-12-17)18-14-20(22-21-18,16-6-3-2-4-7-16)19(24)8-5-13-29-23(25)26/h2-4,6-7,9-12,14H,5,8,13H2,1H3