(4-oxidanylidene-4-thiophen-2-yl-butyl) 3,5-dimethyl-1-(phenylmethyl)pyrazole-4-carboxylate

Systemtic Name: (4-oxidanylidene-4-thiophen-2-yl-butyl) 3,5-dimethyl-1-(phenylmethyl)pyrazole-4-carboxylate Openeye Name: [4-oxo-4-(2-thienyl)butyl] 1-benzyl-3,5-dimethyl-pyrazole-4-carboxylate CAS Name: 3,5-dimethyl-1-(phenylmethyl)-4-pyrazolecarboxylic acid (4-oxo-4-thiophen-2-ylbutyl) ester IUPAC Name: (4-oxo-4-thiophen-2-ylbutyl) 1-benzyl-3,5-dimethylpyrazole-4-carboxylate Traditional Name: 1-benzyl-3,5-dimethyl-pyrazole-4-carboxylic acid [4-keto-4-(2-thienyl)butyl] ester Formula: C21H22N2O3S MolecularWeight: 382.47598

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=CC=C2)C)C(=O)OCCCC(=O)C3=CC=CS3

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=CC=C2)C)C(=O)OCCCC(=O)C3=CC=CS3

InChI

InChI=1S/C21H22N2O3S/c1-15-20(16(2)23(22-15)14-17-8-4-3-5-9-17)21(25)26-12-6-10-18(24)19-11-7-13-27-19/h3-5,7-9,11,13H,6,10,12,14H2,1-2H3