4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulphonic acid

C10H10N2O4SCAS 89-36-1254.26 g/mol

Open in Covalent MOL file
NNSOOOHO
AmideHydrazoneLactamSulfonic acid

Properties

Molecular formula
C10H10N2O4S
Molar mass
254.26 g/mol
Exact mass
254.0361 Da
Melting point
306 °C
logP
1.05Crippen estimate
Polar surface area
87.0 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 58 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, P501

Identifiers

CAS number
89-36-1
SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
InChIKey
CWJQQASJVVAXKL-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16)

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Names and synonyms

18 names · show all
  • 1-(4′-Sulfophenyl)-3-methyl-5-pyrazolone
  • Benzenesulfonic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-
  • Benzenesulfonic acid, p-(3-methyl-5-oxo-2-pyrazolin-1-yl)-
  • 4-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid
  • 3-Methyl-1-(p-sulfophenyl)-5-pyrazolone
  • Pyrazoline G
  • 1-(p-Sulfophenyl)-3-methyl-5-pyrazolone
  • p-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acid
  • 3-Methyl-1-(4-sulfophenyl)-5-pyrazolone
  • 3-Methyl-1-(p-sulfophenyl)-2-pyrazolin-5-one
  • 1-(4-Sulfophenyl)-3-methyl-5-pyrazolone
  • 1-(p-Sulfophenyl)-3-methylpyrazolin-5-one
  • 3-Methyl-1-phenyl-5-pyrazolone-4′-sulfonic acid
  • 3-Methyl-1-(4-sulfophenyl)pyrazolin-5-one
  • 3-Methyl-1-(4′-sulfophenyl)-5-pyrazolone
  • NSC 26429
  • NSC 4752
  • 4-(3-Methyl-5-oxo-4,5-dihydropyrazol-1-yl)benzenesulfonic acid

Work with 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulphonic acid

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

Similar compounds

1-(2′-Chloro-5′-sulfophenyl)-3-methyl-5-pyrazolone88-76-669 % similar 6-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-1,3-naphthalenedisulfonic acid7277-87-467 % similar 1-(4′-Sulfophenyl)-3-carboxy-5-pyrazolone118-47-865 % similar 1-(4-Chlorophenyl)-3-methyl-5-pyrazolone13024-90-362 % similar 1-p-Tolyl-3-methyl-5-pyrazolone86-92-062 % similar Mci-18689-25-861 % similar Sodium 1-(4-sulfophenyl)-5-pyrazolone-3-carboxylate52126-51-960 % similar 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid60875-16-360 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(3′-Sulfophenyl)-3-methyl-5-pyrazolone119-17-5 5-Methylsulfonaminoindole-2-carboxylic acid150975-95-4

Elsewhere

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