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4,5-Dihydro-4-(2-(2-methoxy-5-methyl-4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-5-oxo-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid

HCID 89410
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Basic information

CAS
21016-00-2
Standard SMILES
COc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(C)cc1N=NC1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C(=O)O
InChIKey
XWBRDSPQNJLYFS-UHFFFAOYSA-N
Molecular formula
C20H20N4O13S3
Average molar mass
620.6 g/mol
Monoisotopic mass
620.01890023

Names & identifiers

Preferred name
4,5-Dihydro-4-(2-(2-methoxy-5-methyl-4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-5-oxo-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid
IUPAC
4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
English name
4,5-dihydro-4-[[2-methoxy-5-methyl-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid
Molecular formula
C20H20N4O13S3
Molecular weight
620.59

Names & synonyms

21016-00-24,5-Dihydro-4-[2-[2-methoxy-5-methyl-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid4,5-Dihydro-4-(2-(2-methoxy-5-methyl-4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-5-oxo-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acidRefChem:2854154,5-Dihydro-4-((2-methoxy-5-methyl-4-((2-(sulphooxy)ethyl)sulphonyl)phenyl)azo)-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acidEINECS 244-146-54,5-dihydro-4-[[2-methoxy-5-methyl-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acidXWBRDSPQNJLYFS-UHFFFAOYSA-NDTXSID201101417NS000521544,5-Dihydro-4-[[2-methoxy-5-methyl-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-5-oxo-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-4-[2-[2-methoxy-5-methyl-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-

Database identifiers

CAS
21016-00-2
PubChem CID
89410
DTXSID
DTXSID201101417
EC Number
244-146-5
Nikkaji
J225.376C

Properties

Computed structural propertiesFilling in

XLogP
0.2
Topological polar surface area
281 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
16
Rotatable bonds
11
Heavy atoms
40
Formal charge
0
Complexity
1,340

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, 4,5-dihydro-4-[[2-methoxy-5-methyl-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-5-oxo-1-(4-sulfophenyl)-
Other Safety InformationIMAP assessments - 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-4-[[2-methoxy-5-methyl-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-5-oxo-1-(4-sulfophenyl)-: Human health tier I assessment

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