ethyl 3,5-dimethyl-1-[3-(phenylcarbonylcarbamothioylamino)pyridin-2-yl]pyrazole-4-carboxylate

Systemtic Name: ethyl 3,5-dimethyl-1-[3-(phenylcarbonylcarbamothioylamino)pyridin-2-yl]pyrazole-4-carboxylate Openeye Name: ethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridyl]-3,5-dimethyl-pyrazole-4-carboxylate CAS Name: 1-[3-[[benzamido(sulfanylidene)methyl]amino]-2-pyridinyl]-3,5-dimethyl-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[3-(benzoylcarbamothioylamino)pyridin-2-yl]-3,5-dimethylpyrazole-4-carboxylate Traditional Name: 1-[3-(benzoylthiocarbamoylamino)-2-pyridyl]-3,5-dimethyl-pyrazole-4-carboxylic acid ethyl ester Formula: C21H21N5O3S MolecularWeight: 423.48814

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(N=C1C)C2=C(C=CC=N2)NC(=S)NC(=O)C3=CC=CC=C3)C

Isomeric SMILES

CCOC(=O)C1=C(N(N=C1C)C2=C(C=CC=N2)NC(=S)NC(=O)C3=CC=CC=C3)C

InChI

InChI=1S/C21H21N5O3S/c1-4-29-20(28)17-13(2)25-26(14(17)3)18-16(11-8-12-22-18)23-21(30)24-19(27)15-9-6-5-7-10-15/h5-12H,4H2,1-3H3,(H2,23,24,27,30)