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

Systemtic Name: 4-[(4Z)-4-[[3-bromanyl-4-(cyanomethoxy)-5-methoxy-phenyl]methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzoic acid Openeye Name: 4-[(4Z)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxy-phenyl]methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzoic acid CAS Name: 4-[(4Z)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxo-1-pyrazolyl]benzoic acid IUPAC Name: 4-[(4Z)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid Traditional Name: 4-[(4Z)-4-[3-bromo-4-(cyanomethoxy)-5-methoxy-benzylidene]-5-keto-3-methyl-2-pyrazolin-1-yl]benzoic acid Formula: C21H16BrN3O5 MolecularWeight: 470.27284

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H16BrN3O5/c1-12-16(9-13-10-17(22)19(30-8-7-23)18(11-13)29-2)20(26)25(24-12)15-5-3-14(4-6-15)21(27)28/h3-6,9-11H,8H2,1-2H3,(H,27,28)/b16-9-