3-[[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]carbonylamino]benzoic acid

Systemtic Name: 3-[[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]carbonylamino]benzoic acid Openeye Name: 3-[[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carbonyl]amino]benzoic acid CAS Name: 3-[[[3-(4-bromophenyl)-1-(2-cyanoethyl)-4-pyrazolyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carbonyl]amino]benzoic acid Traditional Name: 3-[[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carbonyl]amino]benzoic acid Formula: C20H15BrN4O3 MolecularWeight: 439.2621

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC(=O)C2=CN(N=C2C3=CC=C(C=C3)Br)CCC#N)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)NC(=O)C2=CN(N=C2C3=CC=C(C=C3)Br)CCC#N)C(=O)O

InChI

InChI=1S/C20H15BrN4O3/c21-15-7-5-13(6-8-15)18-17(12-25(24-18)10-2-9-22)19(26)23-16-4-1-3-14(11-16)20(27)28/h1,3-8,11-12H,2,10H2,(H,23,26)(H,27,28)