methyl 2-[[3,5-dimethyl-4-[(4-nitrophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate

Systemtic Name: methyl 2-[[3,5-dimethyl-4-[(4-nitrophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate Openeye Name: methyl 2-[[3,5-dimethyl-4-[(4-nitrophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate CAS Name: 2-[[3,5-dimethyl-4-[[(4-nitroanilino)-sulfanylidenemethyl]amino]-1-pyrazolyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[3,5-dimethyl-4-[(4-nitrophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate Traditional Name: 2-[[3,5-dimethyl-4-[(4-nitrophenyl)thiocarbamoylamino]pyrazol-1-yl]methyl]benzoic acid methyl ester Formula: C21H21N5O4S MolecularWeight: 439.48754

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=CC=C2C(=O)OC)C)NC(=S)NC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=CC=C2C(=O)OC)C)NC(=S)NC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O4S/c1-13-19(23-21(31)22-16-8-10-17(11-9-16)26(28)29)14(2)25(24-13)12-15-6-4-5-7-18(15)20(27)30-3/h4-11H,12H2,1-3H3,(H2,22,23,31)