[2-(azocan-1-yl)-2-oxidanylidene-ethyl] 2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)sulfanylethanoate

Systemtic Name: [2-(azocan-1-yl)-2-oxidanylidene-ethyl] 2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)sulfanylethanoate Openeye Name: [2-(azocan-1-yl)-2-oxo-ethyl] 2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)sulfanylacetate CAS Name: 2-[(3,5-dimethyl-1-phenyl-4-pyrazolyl)thio]acetic acid [2-(1-azocanyl)-2-oxoethyl] ester IUPAC Name: [2-(azocan-1-yl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate Traditional Name: 2-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)thio]acetic acid [2-(azocan-1-yl)-2-keto-ethyl] ester Formula: C22H29N3O3S MolecularWeight: 415.54896

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C2=CC=CC=C2)C)SCC(=O)OCC(=O)N3CCCCCCC3

Isomeric SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)SCC(=O)OCC(=O)N3CCCCCCC3

InChI

InChI=1S/C22H29N3O3S/c1-17-22(18(2)25(23-17)19-11-7-6-8-12-19)29-16-21(27)28-15-20(26)24-13-9-4-3-5-10-14-24/h6-8,11-12H,3-5,9-10,13-16H2,1-2H3