4-[[4-[[3,6-bis(chloranyl)pyridazin-4-yl]carbonylamino]-2-sulfo-phenyl]diazenyl]-5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid

Systemtic Name: 4-[[4-[[3,6-bis(chloranyl)pyridazin-4-yl]carbonylamino]-2-sulfo-phenyl]diazenyl]-5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid Openeye Name: 4-[4-[(3,6-dichloropyridazine-4-carbonyl)amino]-2-sulfo-phenyl]azo-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid CAS Name: 4-[4-[[(3,6-dichloro-4-pyridazinyl)-oxomethyl]amino]-2-sulfophenyl]azo-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid IUPAC Name: 4-[[4-[(3,6-dichloropyridazine-4-carbonyl)amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid Traditional Name: 4-[4-[(3,6-dichloropyridazine-4-carbonyl)amino]-2-sulfo-phenyl]azo-5-keto-1-(4-sulfophenyl)-2-pyrazoline-3-carboxylic acid Formula: C21H13Cl2N7O10S2 MolecularWeight: 658.40482

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=C(C=C3)NC(=O)C4=CC(=NN=C4Cl)Cl)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=C(C=C3)NC(=O)C4=CC(=NN=C4Cl)Cl)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C21H13Cl2N7O10S2/c22-15-8-12(18(23)28-26-15)19(31)24-9-1-6-13(14(7-9)42(38,39)40)25-27-16-17(21(33)34)29-30(20(16)32)10-2-4-11(5-3-10)41(35,36)37/h1-8,16H,(H,24,31)(H,33,34)(H,35,36,37)(H,38,39,40)