chempirical

1-(4′-Sulfophenyl)-3-carboxy-5-pyrazolone

C10H8N2O6SCAS 118-47-8284.24 g/mol

Open in Covalent MOL file
OHONNSOOOHO
AlcoholAmideCarboxylic AcidSulfone

Properties

Molecular formula
C10H8N2O6S
Molar mass
284.24 g/mol
Exact mass
284.0103 Da
logP
0.11Crippen estimate
Polar surface area
124.3 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
3

Identifiers

CAS number
118-47-8
SMILES
O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
InChIKey
TYCNXOAPQGVAQU-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O6S/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18/h1-4H,5H2,(H,14,15)(H,16,17,18)

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Names and synonyms

16 names · show all
  • 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-
  • 2-Pyrazoline-3-carboxylic acid, 5-oxo-1-(p-sulfophenyl)-
  • 4,5-Dihydro-5-oxo-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid
  • 5-Oxo-1-(p-sulfophenyl)-2-pyrazoline-3-carboxylic acid
  • 1-Phenyl-4′-sulfo-5-pyrazolone-3-carboxylic acid
  • Pyrazolone T
  • 1-(p-Sulfophenyl)-5-pyrazolone-3-carboxylic acid
  • 1-(4-Sulfophenyl)-3-carboxy-5-pyrazolone
  • 1-(4′-Sulfophenyl)pyrazol-5-one-3-carboxylic acid
  • 1-(4′-Sulfophenyl)-3-carboxypyrazolone-5
  • 3-Carboxy-1-(4-sulfophenyl)-5-pyrazolone
  • 1-(4-Sulfophenyl)-5-pyrazolone-3-carboxylic acid
  • PyT
  • 3-Carboxy-1-(p-sulfophenyl)-5-pyrazolone
  • NSC 50665
  • NSC 51118

Work with 1-(4′-Sulfophenyl)-3-carboxy-5-pyrazolone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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