[2-(2-methylbutan-2-ylamino)-2-oxidanylidene-ethyl] 1-(phenylmethyl)-3-thiophen-2-yl-pyrazole-4-carboxylate

Systemtic Name: [2-(2-methylbutan-2-ylamino)-2-oxidanylidene-ethyl] 1-(phenylmethyl)-3-thiophen-2-yl-pyrazole-4-carboxylate Openeye Name: [2-(1,1-dimethylpropylamino)-2-oxo-ethyl] 1-benzyl-3-(2-thienyl)pyrazole-4-carboxylate CAS Name: 1-(phenylmethyl)-3-thiophen-2-yl-4-pyrazolecarboxylic acid [2-(2-methylbutan-2-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate Traditional Name: 1-benzyl-3-(2-thienyl)pyrazole-4-carboxylic acid [2-(tert-amylamino)-2-keto-ethyl] ester Formula: C22H25N3O3S MolecularWeight: 411.5172

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)NC(=O)COC(=O)C1=CN(N=C1C2=CC=CS2)CC3=CC=CC=C3

Isomeric SMILES

CCC(C)(C)NC(=O)COC(=O)C1=CN(N=C1C2=CC=CS2)CC3=CC=CC=C3

InChI

InChI=1S/C22H25N3O3S/c1-4-22(2,3)23-19(26)15-28-21(27)17-14-25(13-16-9-6-5-7-10-16)24-20(17)18-11-8-12-29-18/h5-12,14H,4,13,15H2,1-3H3,(H,23,26)