phenyl (3R,5S)-3-methyl-5-(nitromethyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate

Systemtic Name: phenyl (3R,5S)-3-methyl-5-(nitromethyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate Openeye Name: phenyl (3R,5S)-3-methyl-5-(nitromethyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate CAS Name: (3R,5S)-3-methyl-5-(nitromethyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylic acid phenyl ester IUPAC Name: phenyl (3R,5S)-3-methyl-5-(nitromethyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate Traditional Name: (3R,5S)-3-methyl-5-(nitromethyl)-5-(trifluoromethyl)-1-pyrazoline-3-carboxylic acid phenyl ester Formula: C13H12F3N3O4 MolecularWeight: 331.24729

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(N=N1)(C[N+](=O)[O-])C(F)(F)F)C(=O)OC2=CC=CC=C2

Isomeric SMILES

C[C@@]1(C[C@](N=N1)(C[N+](=O)[O-])C(F)(F)F)C(=O)OC2=CC=CC=C2

InChI

InChI=1S/C13H12F3N3O4/c1-11(10(20)23-9-5-3-2-4-6-9)7-12(18-17-11,8-19(21)22)13(14,15)16/h2-6H,7-8H2,1H3/t11-,12+/m1/s1