4-[[(E)-[1-(4-iodophenyl)-3-methyl-5-oxidanylidene-pyrazol-4-ylidene]methyl]amino]benzoic acid

Systemtic Name: 4-[[(E)-[1-(4-iodophenyl)-3-methyl-5-oxidanylidene-pyrazol-4-ylidene]methyl]amino]benzoic acid Openeye Name: 4-[[(E)-[1-(4-iodophenyl)-3-methyl-5-oxo-pyrazol-4-ylidene]methyl]amino]benzoic acid CAS Name: 4-[[(E)-[1-(4-iodophenyl)-3-methyl-5-oxo-4-pyrazolylidene]methyl]amino]benzoic acid IUPAC Name: 4-[[(E)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]amino]benzoic acid Traditional Name: 4-[[(E)-[1-(4-iodophenyl)-5-keto-3-methyl-2-pyrazolin-4-ylidene]methyl]amino]benzoic acid Formula: C18H14IN3O3 MolecularWeight: 447.22653

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1=CNC2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)I

Isomeric SMILES

CC\1=NN(C(=O)/C1=C/NC2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)I

InChI

InChI=1S/C18H14IN3O3/c1-11-16(10-20-14-6-2-12(3-7-14)18(24)25)17(23)22(21-11)15-8-4-13(19)5-9-15/h2-10,20H,1H3,(H,24,25)/b16-10+