ethyl 4-[5-(4-methylsulfonylphenyl)-3-(nitrooxymethyl)pyrazol-1-yl]piperidine-2-carboxylate

Systemtic Name: ethyl 4-[5-(4-methylsulfonylphenyl)-3-(nitrooxymethyl)pyrazol-1-yl]piperidine-2-carboxylate Openeye Name: ethyl 4-[5-(4-methylsulfonylphenyl)-3-(nitrooxymethyl)pyrazol-1-yl]piperidine-2-carboxylate CAS Name: 4-[5-(4-methylsulfonylphenyl)-3-(nitrooxymethyl)-1-pyrazolyl]-2-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[5-(4-methylsulfonylphenyl)-3-(nitrooxymethyl)pyrazol-1-yl]piperidine-2-carboxylate Traditional Name: 4-[5-(4-mesylphenyl)-3-(nitrooxymethyl)pyrazol-1-yl]pipecolinic acid ethyl ester Formula: C19H24N4O7S MolecularWeight: 452.48146

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC(CCN1)N2C(=CC(=N2)CO[N+](=O)[O-])C3=CC=C(C=C3)S(=O)(=O)C

Isomeric SMILES

CCOC(=O)C1CC(CCN1)N2C(=CC(=N2)CO[N+](=O)[O-])C3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C19H24N4O7S/c1-3-29-19(24)17-11-15(8-9-20-17)22-18(10-14(21-22)12-30-23(25)26)13-4-6-16(7-5-13)31(2,27)28/h4-7,10,15,17,20H,3,8-9,11-12H2,1-2H3