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p-(4,5-Dihydro-4-((5-hydroxy-3-methyl-1-(4-sulphophenyl)-1H-pyrazol-4-yl)methylene)-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acid

HCID 5484380
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Basic information

CAS
51596-04-4
Standard SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O
InChIKey
UMEYRAKVIDOKMU-ODLFYWEKSA-N
Molecular formula
C21H18N4O8S2
Average molar mass
518.5 g/mol
Monoisotopic mass
518.05660589

Overview

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Names & identifiers

Preferred name
p-(4,5-Dihydro-4-((5-hydroxy-3-methyl-1-(4-sulphophenyl)-1H-pyrazol-4-yl)methylene)-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acid
IUPAC
4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

Names & synonyms

51596-04-4EINECS 257-311-1NSC166359NSC 166359NSC-166359Benzenesulfonic acid,5-dihydro-4-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)-1H-pyrazol-4-yl]methylene]-3-methyl-5-oxo-1H-pyrazol-1-yl]-p-(4,5-Dihydro-4-((5-hydroxy-3-methyl-1-(4-sulphophenyl)-1H-pyrazol-4-yl)methylene)-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acid

Database identifiers

CAS
51596-04-4
PubChem CID
5484380
EC Number
257-311-1
Nikkaji
J294.861C

Properties

Computed structural properties

XLogP
0.8
Topological polar surface area
191 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
10
Rotatable bonds
5
Heavy atoms
35
Formal charge
0
Complexity
1,210

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