[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-phenyl-1H-pyrazole-5-carboxylate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-phenyl-1H-pyrazole-5-carboxylate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 3-phenyl-1H-pyrazole-5-carboxylate CAS Name: 3-phenyl-1H-pyrazole-5-carboxylic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate Traditional Name: 3-phenyl-1H-pyrazole-5-carboxylic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H18N4O3S MolecularWeight: 406.45762

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=CC(=NN2)C3=CC=CC=C3)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=CC(=NN2)C3=CC=CC=C3)C)SC#N

InChI

InChI=1S/C21H18N4O3S/c1-13-8-16(29-12-22)9-14(2)20(13)23-19(26)11-28-21(27)18-10-17(24-25-18)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,23,26)(H,24,25)