4-[[5-(4-methylsulfonylphenyl)-1-phenyl-pyrazol-3-yl]methoxy]butan-2-yl nitrate

Systemtic Name: 4-[[5-(4-methylsulfonylphenyl)-1-phenyl-pyrazol-3-yl]methoxy]butan-2-yl nitrate Openeye Name: [1-methyl-3-[[5-(4-methylsulfonylphenyl)-1-phenyl-pyrazol-3-yl]methoxy]propyl] nitrate CAS Name: nitric acid 4-[[5-(4-methylsulfonylphenyl)-1-phenyl-3-pyrazolyl]methoxy]butan-2-yl ester IUPAC Name: 4-[[5-(4-methylsulfonylphenyl)-1-phenylpyrazol-3-yl]methoxy]butan-2-yl nitrate Traditional Name: nitric acid [3-[[5-(4-mesylphenyl)-1-phenyl-pyrazol-3-yl]methoxy]-1-methyl-propyl] ester Formula: C21H23N3O6S MolecularWeight: 445.48882

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCOCC1=NN(C(=C1)C2=CC=C(C=C2)S(=O)(=O)C)C3=CC=CC=C3)O[N+](=O)[O-]

Isomeric SMILES

CC(CCOCC1=NN(C(=C1)C2=CC=C(C=C2)S(=O)(=O)C)C3=CC=CC=C3)O[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O6S/c1-16(30-24(25)26)12-13-29-15-18-14-21(23(22-18)19-6-4-3-5-7-19)17-8-10-20(11-9-17)31(2,27)28/h3-11,14,16H,12-13,15H2,1-2H3