4-[[(E)-3-(5-chloranyl-3-methyl-1-phenyl-pyrazol-4-yl)-2-cyano-prop-2-enoyl]amino]benzoic acid

Systemtic Name: 4-[[(E)-3-(5-chloranyl-3-methyl-1-phenyl-pyrazol-4-yl)-2-cyano-prop-2-enoyl]amino]benzoic acid Openeye Name: 4-[[(E)-3-(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)-2-cyano-prop-2-enoyl]amino]benzoic acid CAS Name: 4-[[(E)-3-(5-chloro-3-methyl-1-phenyl-4-pyrazolyl)-2-cyano-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 4-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid Traditional Name: 4-[[(E)-3-(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)-2-cyano-acryloyl]amino]benzoic acid Formula: C21H15ClN4O3 MolecularWeight: 406.8218

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C=C(C#N)C(=O)NC2=CC=C(C=C2)C(=O)O)Cl)C3=CC=CC=C3

Isomeric SMILES

CC1=NN(C(=C1/C=C(\C#N)/C(=O)NC2=CC=C(C=C2)C(=O)O)Cl)C3=CC=CC=C3

InChI

InChI=1S/C21H15ClN4O3/c1-13-18(19(22)26(25-13)17-5-3-2-4-6-17)11-15(12-23)20(27)24-16-9-7-14(8-10-16)21(28)29/h2-11H,1H3,(H,24,27)(H,28,29)/b15-11+