ethyl 1-[2-(4-chlorophenyl)-2-oxidanyl-ethyl]-5-(phenylcarbonylcarbamothioylamino)pyrazole-4-carboxylate

Systemtic Name: ethyl 1-[2-(4-chlorophenyl)-2-oxidanyl-ethyl]-5-(phenylcarbonylcarbamothioylamino)pyrazole-4-carboxylate Openeye Name: ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-chlorophenyl)-2-hydroxy-ethyl]pyrazole-4-carboxylate CAS Name: 5-[[benzamido(sulfanylidene)methyl]amino]-1-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate Traditional Name: 5-(benzoylthiocarbamoylamino)-1-[2-(4-chlorophenyl)-2-hydroxy-ethyl]pyrazole-4-carboxylic acid ethyl ester Formula: C22H21ClN4O4S MolecularWeight: 472.94454

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(N=C1)CC(C2=CC=C(C=C2)Cl)O)NC(=S)NC(=O)C3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(N(N=C1)CC(C2=CC=C(C=C2)Cl)O)NC(=S)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C22H21ClN4O4S/c1-2-31-21(30)17-12-24-27(13-18(28)14-8-10-16(23)11-9-14)19(17)25-22(32)26-20(29)15-6-4-3-5-7-15/h3-12,18,28H,2,13H2,1H3,(H2,25,26,29,32)