(E)-2-cyano-3-[3-(4-ethylsulfanylphenyl)-1-phenyl-pyrazol-4-yl]prop-2-enoic acid

Systemtic Name: (E)-2-cyano-3-[3-(4-ethylsulfanylphenyl)-1-phenyl-pyrazol-4-yl]prop-2-enoic acid Openeye Name: (E)-2-cyano-3-[3-(4-ethylsulfanylphenyl)-1-phenyl-pyrazol-4-yl]prop-2-enoic acid CAS Name: (E)-2-cyano-3-[3-[4-(ethylthio)phenyl]-1-phenyl-4-pyrazolyl]-2-propenoic acid IUPAC Name: (E)-2-cyano-3-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid Traditional Name: (E)-2-cyano-3-[3-[4-(ethylthio)phenyl]-1-phenyl-pyrazol-4-yl]acrylic acid Formula: C21H17N3O2S MolecularWeight: 375.44358

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=CC=C(C=C1)C2=NN(C=C2C=C(C#N)C(=O)O)C3=CC=CC=C3

Isomeric SMILES

CCSC1=CC=C(C=C1)C2=NN(C=C2/C=C(\C#N)/C(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C21H17N3O2S/c1-2-27-19-10-8-15(9-11-19)20-17(12-16(13-22)21(25)26)14-24(23-20)18-6-4-3-5-7-18/h3-12,14H,2H2,1H3,(H,25,26)/b16-12+