[1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate

Systemtic Name: [1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate Openeye Name: [1-(1-isobutyl-3-methyl-butyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate CAS Name: nitric acid [1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)-3-pyrazolyl]methyl ester IUPAC Name: [1-(2,6-dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate Traditional Name: nitric acid [1-(1-isobutyl-3-methyl-butyl)-5-(4-mesylphenyl)pyrazol-3-yl]methyl ester Formula: C20H29N3O5S MolecularWeight: 423.52636

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(CC(C)C)N1C(=CC(=N1)CO[N+](=O)[O-])C2=CC=C(C=C2)S(=O)(=O)C

Isomeric SMILES

CC(C)CC(CC(C)C)N1C(=CC(=N1)CO[N+](=O)[O-])C2=CC=C(C=C2)S(=O)(=O)C

InChI

InChI=1S/C20H29N3O5S/c1-14(2)10-18(11-15(3)4)22-20(12-17(21-22)13-28-23(24)25)16-6-8-19(9-7-16)29(5,26)27/h6-9,12,14-15,18H,10-11,13H2,1-5H3