3-nitrooxypropyl 5-(4-methylsulfonylphenyl)-1-phenyl-pyrazole-3-carboxylate

Systemtic Name: 3-nitrooxypropyl 5-(4-methylsulfonylphenyl)-1-phenyl-pyrazole-3-carboxylate Openeye Name: 3-nitrooxypropyl 5-(4-methylsulfonylphenyl)-1-phenyl-pyrazole-3-carboxylate CAS Name: 5-(4-methylsulfonylphenyl)-1-phenyl-3-pyrazolecarboxylic acid 3-nitrooxypropyl ester IUPAC Name: 3-nitrooxypropyl 5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carboxylate Traditional Name: 5-(4-mesylphenyl)-1-phenyl-pyrazole-3-carboxylic acid 3-nitrooxypropyl ester Formula: C20H19N3O7S MolecularWeight: 445.44576

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=NN2C3=CC=CC=C3)C(=O)OCCCO[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=NN2C3=CC=CC=C3)C(=O)OCCCO[N+](=O)[O-]

InChI

InChI=1S/C20H19N3O7S/c1-31(27,28)17-10-8-15(9-11-17)19-14-18(20(24)29-12-5-13-30-23(25)26)21-22(19)16-6-3-2-4-7-16/h2-4,6-11,14H,5,12-13H2,1H3