ethyl 3-azanyl-2-(4-nitrophenyl)carbonyl-5-sulfanylidene-1H-pyrazole-4-carboxylate

Systemtic Name: ethyl 3-azanyl-2-(4-nitrophenyl)carbonyl-5-sulfanylidene-1H-pyrazole-4-carboxylate Openeye Name: ethyl 3-amino-2-(4-nitrobenzoyl)-5-thioxo-1H-pyrazole-4-carboxylate CAS Name: 3-amino-2-[(4-nitrophenyl)-oxomethyl]-5-sulfanylidene-1H-pyrazole-4-carboxylic acid ethyl ester IUPAC Name: ethyl 3-amino-2-(4-nitrobenzoyl)-5-sulfanylidene-1H-pyrazole-4-carboxylate Traditional Name: 5-amino-1-(4-nitrobenzoyl)-3-thioxo-3-pyrazoline-4-carboxylic acid ethyl ester Formula: C13H12N4O5S MolecularWeight: 336.32318

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(NC1=S)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])N

Isomeric SMILES

CCOC(=O)C1=C(N(NC1=S)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])N

InChI

InChI=1S/C13H12N4O5S/c1-2-22-13(19)9-10(14)16(15-11(9)23)12(18)7-3-5-8(6-4-7)17(20)21/h3-6H,2,14H2,1H3,(H,15,23)