trisodium 4-[[5-[(5-chloranyl-2-fluoranyl-6-methyl-pyrimidin-4-yl)amino]-2-sulfo-phenyl]diazenyl]-1-(2,5-disulfonatophenyl)-5-oxidanylidene-4H-pyrazole-3-carboxylate

Systemtic Name: trisodium 4-[[5-[(5-chloranyl-2-fluoranyl-6-methyl-pyrimidin-4-yl)amino]-2-sulfo-phenyl]diazenyl]-1-(2,5-disulfonatophenyl)-5-oxidanylidene-4H-pyrazole-3-carboxylate Openeye Name: trisodium 4-[5-[(5-chloro-2-fluoro-6-methyl-pyrimidin-4-yl)amino]-2-sulfo-phenyl]azo-1-(2,5-disulfonatophenyl)-5-oxo-4H-pyrazole-3-carboxylate CAS Name: trisodium 4-[5-[(5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino]-2-sulfophenyl]azo-1-(2,5-disulfonatophenyl)-5-oxo-4H-pyrazole-3-carboxylate IUPAC Name: trisodium 4-[[5-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-1-(2,5-disulfonatophenyl)-5-oxo-4H-pyrazole-3-carboxylate Traditional Name: trisodium 4-[5-[(5-chloro-2-fluoro-6-methyl-pyrimidin-4-yl)amino]-2-sulfo-phenyl]azo-1-(2,5-disulfonatophenyl)-5-keto-2-pyrazoline-3-carboxylate Formula: C21H12ClFN7Na3O12S3 MolecularWeight: 773.975393

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)F)NC2=CC(=C(C=C2)S(=O)(=O)O)N=NC3C(=NN(C3=O)C4=C(C=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)[O-])Cl.[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=C(C(=NC(=N1)F)NC2=CC(=C(C=C2)S(=O)(=O)O)N=NC3C(=NN(C3=O)C4=C(C=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)[O-])Cl.[Na+].[Na+].[Na+]

InChI

InChI=1S/C21H15ClFN7O12S3.3Na/c1-8-15(22)18(26-21(23)24-8)25-9-2-4-13(44(37,38)39)11(6-9)27-28-16-17(20(32)33)29-30(19(16)31)12-7-10(43(34,35)36)3-5-14(12)45(40,41)42;;;/h2-7,16H,1H3,(H,32,33)(H,24,25,26)(H,34,35,36)(H,37,38,39)(H,40,41,42);;;/q;3*+1/p-3