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

Systemtic Name: 4-[(4E)-4-[(3-bromanyl-5-methoxy-4-prop-2-ynoxy-phenyl)methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzoic acid Openeye Name: 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxy-phenyl)methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzoic acid CAS Name: 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxo-1-pyrazolyl]benzoic acid IUPAC Name: 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid Traditional Name: 4-[(4E)-4-(3-bromo-5-methoxy-4-propargyloxy-benzylidene)-5-keto-3-methyl-2-pyrazolin-1-yl]benzoic acid Formula: C22H17BrN2O5 MolecularWeight: 469.28478

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C22H17BrN2O5/c1-4-9-30-20-18(23)11-14(12-19(20)29-3)10-17-13(2)24-25(21(17)26)16-7-5-15(6-8-16)22(27)28/h1,5-8,10-12H,9H2,2-3H3,(H,27,28)/b17-10+