Basic information
- CAS
70210-12-7- Standard SMILES
CC1=NN(c2ccc(C(=O)Nc3ccc(S(=O)(=O)[O-])c(N=NC4C(=O)N(c5ccc(S(=O)(=O)[O-])cc5)N=C4C(=O)[O-])c3)cc2)C(=O)C1N=Nc1cc(Nc2nc(Cl)nc(Cl)c2Cl)ccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]- InChIKey
XIXZXVKCIZGDOM-UHFFFAOYSA-J- Molecular formula
- C37H21Cl3N12Na4O14S3
- Average molar mass
- 1,152.1 g/mol
- Monoisotopic mass
- 1,149.911867
Names & identifiers
- Preferred name
- 1h-pyrazole-3-carboxylic acid, 5-hydroxy-4-((5-((4-(5-hydroxy-3-methyl-4-((2-sulfo-5-((2,5,6-trichloro-4-pyrimidinyl)amino)phenyl)azo)-1h-pyrazol-1-yl)benzoyl)amino)-2-sulfophenyl)azo)-1-(4-sulfophenyl)-, tetrasodium salt
- IUPAC
- tetrasodium;4-[[5-[[4-[3-methyl-5-oxo-4-[[2-sulfonato-5-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]diazenyl]-4H-pyrazol-1-yl]benzoyl]amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate
- English name
- 1H-Pyrazole-3-carboxylic acid, 5-hydroxy-4-[[5-[[4-[5-hydroxy-3-methyl-4-[[2-sulfo-5-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]-1H-pyrazol-1-yl]benzoyl]amino]-2-sulfophenyl]azo]-1-(4-sulfophenyl)-, tetrasodium salt
- Molecular formula
- C37H21Cl3N12Na4O14S3
- Molecular weight
- 1152.14772
Names & synonyms
1H-Pyrazole-3-carboxylic acid, 5-hydroxy-4-((5-((4-(5-hydroxy-3-methyl-4-((2-sulfo-5-((2,5,6-trichloro-4-pyrimidinyl)amino)phenyl)azo)-1H-pyrazol-1-yl)benzoyl)amino)-2-sulfophenyl)azo)-1-(4-sulfophenyl)-, tetrasodium salt1H-Pyrazole-3-carboxylic acid, 5-hydroxy-4-[[5-[[4-[5-hydroxy-3-methyl-4-[[2-sulfo-5-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]-1H-pyrazol-1-yl]benzoyl]amino]-2-sulfophenyl]azo]-1-(4-sulfophenyl)-, tetrasodium saltRefChem:439063274-408-470210-12-7EINECS 274-408-4XIXZXVKCIZGDOM-UHFFFAOYSA-JDTXSID5013405151H-Pyrazole-3-carboxylic acid, 4-((5-((4-(4,5-dihydro-3-methyl-5-oxo-4-((2-sulfo-5-((2,5,6-trichloro-4-pyrimidinyl)amino)phenyl)azo)-1H-pyrazol-1-yl)benzoyl)amino)-2-sulfophenyl)azo)-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, tetrasodium salt1H-Pyrazole-3-carboxylic acid, 4-(2-(5-((4-(4,5-dihydro-3-methyl-5-oxo-4-(2-(2-sulfo-5-((2,5,6-trichloro-4-pyrimidinyl)amino)phenyl)diazenyl)-1H-pyrazol-1-yl)benzoyl)amino)-2-sulfophenyl)diazenyl)-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt (1:4)
Properties
Computed structural properties
- Topological polar surface area
- 419 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 10
- Heavy atoms
- 73
- Formal charge
- 0
- Complexity
- 2,400
Physicochemical properties
- EPA Substance Registry System
- 1 H-Pyrazole-3-carboxylic · 1H-Pyrazole-3-carboxylic acid, 4-[[5-[[4-[4,5-dihydro-3-methyl-5-oxo-4-[[2-sulfo-5-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]-1H-pyrazol-1-yl]benzoyl]amino]-2-sulfophenyl]azo]-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, tetrasodium salt (70210-12-7)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 1H-Pyrazole-3-carboxylic acid, 5-hydroxy-4-[[5-[[4-[5-hydroxy-3-methyl-4-[[2-sulfo-5-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]-1H-pyrazol-1-yl]benzoyl]amino]-2-sulfophenyl]azo]-1-(4-sulfophenyl)-, tetrasodium salt
Other Safety Information
IMAP assessments - 1H-Pyrazole-3-carboxylic acid, 5-hydroxy-4-[[5-[[4-[5-hydroxy-3-methyl-4-[[2-sulfo-5-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]-1H-pyrazol-1-yl]benzoyl]amino]-2-sulfophenyl]azo]-1-(4-sulfophenyl)-, tetrasodium salt: Human health tier I assessment
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information
1H-Pyrazole-3-carboxylic acid, 4-[2-[5-[[4-[4,5-dihydro-3-methyl-5-oxo-4-[2-[2-sulfo-5-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]diazenyl]-1H-pyrazol-1-yl]benzoyl]amino]-2-sulfophenyl]diazenyl]-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt (1:4): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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