[(1R)-1-(3-nitrophenyl)ethyl] 2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)sulfanylethanoate

Systemtic Name: [(1R)-1-(3-nitrophenyl)ethyl] 2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)sulfanylethanoate Openeye Name: [(1R)-1-(3-nitrophenyl)ethyl] 2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)sulfanylacetate CAS Name: 2-[(3,5-dimethyl-1-phenyl-4-pyrazolyl)thio]acetic acid [(1R)-1-(3-nitrophenyl)ethyl] ester IUPAC Name: [(1R)-1-(3-nitrophenyl)ethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate Traditional Name: 2-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)thio]acetic acid [(1R)-1-(3-nitrophenyl)ethyl] ester Formula: C21H21N3O4S MolecularWeight: 411.47414

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C2=CC=CC=C2)C)SCC(=O)OC(C)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)SCC(=O)O[C@H](C)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O4S/c1-14-21(15(2)23(22-14)18-9-5-4-6-10-18)29-13-20(25)28-16(3)17-8-7-11-19(12-17)24(26)27/h4-12,16H,13H2,1-3H3/t16-/m1/s1