methyl (3S,4S,5R)-4-cyano-3-ethyl-5-methyl-5-(4-nitrophenyl)-3-phenyl-pyrazole-4-carboxylate

Systemtic Name: methyl (3S,4S,5R)-4-cyano-3-ethyl-5-methyl-5-(4-nitrophenyl)-3-phenyl-pyrazole-4-carboxylate Openeye Name: methyl (3S,4S,5R)-4-cyano-3-ethyl-5-methyl-5-(4-nitrophenyl)-3-phenyl-pyrazole-4-carboxylate CAS Name: (3S,4S,5R)-4-cyano-3-ethyl-5-methyl-5-(4-nitrophenyl)-3-phenyl-4-pyrazolecarboxylic acid methyl ester IUPAC Name: methyl (3S,4S,5R)-4-cyano-3-ethyl-5-methyl-5-(4-nitrophenyl)-3-phenylpyrazole-4-carboxylate Traditional Name: (3S,4S,5R)-4-cyano-3-ethyl-5-methyl-5-(4-nitrophenyl)-3-phenyl-1-pyrazoline-4-carboxylic acid methyl ester Formula: C21H20N4O4 MolecularWeight: 392.4079

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(C(C(N=N1)(C)C2=CC=C(C=C2)[N+](=O)[O-])(C#N)C(=O)OC)C3=CC=CC=C3

Isomeric SMILES

CC[C@@]1([C@@]([C@@](N=N1)(C)C2=CC=C(C=C2)[N+](=O)[O-])(C#N)C(=O)OC)C3=CC=CC=C3

InChI

InChI=1S/C21H20N4O4/c1-4-21(16-8-6-5-7-9-16)20(14-22,18(26)29-3)19(2,23-24-21)15-10-12-17(13-11-15)25(27)28/h5-13H,4H2,1-3H3/t19-,20+,21+/m1/s1