ethyl 3-azanyl-5-methylsulfanyl-1-(3-nitrophenyl)sulfonyl-pyrazole-4-carboxylate

Systemtic Name: ethyl 3-azanyl-5-methylsulfanyl-1-(3-nitrophenyl)sulfonyl-pyrazole-4-carboxylate Openeye Name: ethyl 3-amino-5-methylsulfanyl-1-(3-nitrophenyl)sulfonyl-pyrazole-4-carboxylate CAS Name: 3-amino-5-(methylthio)-1-(3-nitrophenyl)sulfonyl-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 3-amino-5-methylsulfanyl-1-(3-nitrophenyl)sulfonylpyrazole-4-carboxylate Traditional Name: 3-amino-5-(methylthio)-1-(3-nitrophenyl)sulfonyl-pyrazole-4-carboxylic acid ethyl ester Formula: C13H14N4O6S2 MolecularWeight: 386.40346

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(N=C1N)S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])SC

Isomeric SMILES

CCOC(=O)C1=C(N(N=C1N)S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])SC

InChI

InChI=1S/C13H14N4O6S2/c1-3-23-13(18)10-11(14)15-16(12(10)24-2)25(21,22)9-6-4-5-8(7-9)17(19)20/h4-7H,3H2,1-2H3,(H2,14,15)