(2S)-N-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyl]-2-(4-nitrophenyl)sulfanyl-propanamide

Systemtic Name: (2S)-N-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyl]-2-(4-nitrophenyl)sulfanyl-propanamide Openeye Name: (2S)-N-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyl]-2-(4-nitrophenyl)sulfanyl-propanamide CAS Name: (2S)-N-[(3,5-dimethyl-1-phenyl-4-pyrazolyl)methyl]-2-[(4-nitrophenyl)thio]propanamide IUPAC Name: (2S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide Traditional Name: (2S)-N-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyl]-2-[(4-nitrophenyl)thio]propionamide Formula: C21H22N4O3S MolecularWeight: 410.48938

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C2=CC=CC=C2)C)CNC(=O)C(C)SC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)CNC(=O)[C@H](C)SC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O3S/c1-14-20(15(2)24(23-14)17-7-5-4-6-8-17)13-22-21(26)16(3)29-19-11-9-18(10-12-19)25(27)28/h4-12,16H,13H2,1-3H3,(H,22,26)/t16-/m0/s1