dimethyl 3-[4-[3-(2-phenylethenylsulfanyl)propanoylamino]pyrazol-1-yl]pentanedioate

Systemtic Name: dimethyl 3-[4-[3-(2-phenylethenylsulfanyl)propanoylamino]pyrazol-1-yl]pentanedioate Openeye Name: dimethyl 3-[4-(3-styrylsulfanylpropanoylamino)pyrazol-1-yl]pentanedioate CAS Name: 3-[4-[[1-oxo-3-(2-phenylethenylthio)propyl]amino]-1-pyrazolyl]pentanedioic acid dimethyl ester IUPAC Name: dimethyl 3-[4-[3-(2-phenylethenylsulfanyl)propanoylamino]pyrazol-1-yl]pentanedioate Traditional Name: 3-[4-[3-(styrylthio)propanoylamino]pyrazol-1-yl]glutaric acid dimethyl ester Formula: C21H25N3O5S MolecularWeight: 431.5053

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(CC(=O)OC)N1C=C(C=N1)NC(=O)CCSC=CC2=CC=CC=C2

Isomeric SMILES

COC(=O)CC(CC(=O)OC)N1C=C(C=N1)NC(=O)CCSC=CC2=CC=CC=C2

InChI

InChI=1S/C21H25N3O5S/c1-28-20(26)12-18(13-21(27)29-2)24-15-17(14-22-24)23-19(25)9-11-30-10-8-16-6-4-3-5-7-16/h3-8,10,14-15,18H,9,11-13H2,1-2H3,(H,23,25)