3-[(4E)-4-[[5-bromanyl-2-(cyanomethoxy)phenyl]methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzoic acid

Systemtic Name: 3-[(4E)-4-[[5-bromanyl-2-(cyanomethoxy)phenyl]methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzoic acid Openeye Name: 3-[(4E)-4-[[5-bromo-2-(cyanomethoxy)phenyl]methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzoic acid CAS Name: 3-[(4E)-4-[[5-bromo-2-(cyanomethoxy)phenyl]methylidene]-3-methyl-5-oxo-1-pyrazolyl]benzoic acid IUPAC Name: 3-[(4E)-4-[[5-bromo-2-(cyanomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid Traditional Name: 3-[(4E)-4-[5-bromo-2-(cyanomethoxy)benzylidene]-5-keto-3-methyl-2-pyrazolin-1-yl]benzoic acid Formula: C20H14BrN3O4 MolecularWeight: 440.24686

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1=CC2=C(C=CC(=C2)Br)OCC#N)C3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CC\1=NN(C(=O)/C1=C/C2=C(C=CC(=C2)Br)OCC#N)C3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C20H14BrN3O4/c1-12-17(11-14-9-15(21)5-6-18(14)28-8-7-22)19(25)24(23-12)16-4-2-3-13(10-16)20(26)27/h2-6,9-11H,8H2,1H3,(H,26,27)/b17-11+