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

Systemtic Name: (E)-2-cyano-3-[3-(3,4-dimethylphenyl)-1-phenyl-pyrazol-4-yl]prop-2-enoic acid Openeye Name: (E)-2-cyano-3-[3-(3,4-dimethylphenyl)-1-phenyl-pyrazol-4-yl]prop-2-enoic acid CAS Name: (E)-2-cyano-3-[3-(3,4-dimethylphenyl)-1-phenyl-4-pyrazolyl]-2-propenoic acid IUPAC Name: (E)-2-cyano-3-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid Traditional Name: (E)-2-cyano-3-[3-(3,4-dimethylphenyl)-1-phenyl-pyrazol-4-yl]acrylic acid Formula: C21H17N3O2 MolecularWeight: 343.37858

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=NN(C=C2C=C(C#N)C(=O)O)C3=CC=CC=C3)C

Isomeric SMILES

CC1=C(C=C(C=C1)C2=NN(C=C2/C=C(\C#N)/C(=O)O)C3=CC=CC=C3)C

InChI

InChI=1S/C21H17N3O2/c1-14-8-9-16(10-15(14)2)20-18(11-17(12-22)21(25)26)13-24(23-20)19-6-4-3-5-7-19/h3-11,13H,1-2H3,(H,25,26)/b17-11+