1-(2′-Chloro-5′-sulfophenyl)-3-methyl-5-pyrazolone

C10H9ClN2O4SCAS 88-76-6288.70 g/mol

Open in Covalent MOL file
NNSOOHOClO
AmideAryl halideHydrazoneLactamSulfonic acid

Properties

Molecular formula
C10H9ClN2O4S
Molar mass
288.70 g/mol
Exact mass
287.9972 Da
logP
1.70Crippen estimate
Polar surface area
87.0 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number
88-76-6
SMILES
CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)C1
InChIKey
UWLNKHDLVZEYKQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClN2O4S/c1-6-4-10(14)13(12-6)9-5-7(18(15,16)17)2-3-8(9)11/h2-3,5H,4H2,1H3,(H,15,16,17)

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Names and synonyms

8 names
  • Benzenesulfonic acid, 4-chloro-3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-
  • Benzenesulfonic acid, 4-chloro-3-(3-methyl-5-oxo-2-pyrazolin-1-yl)-
  • 2-Pyrazolin-5-one, 1-(2-chloro-5-sulfophenyl)-3-methyl-
  • 4-Chloro-3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid
  • 1-(2-Chloro-5-sulfophenyl)-3-methyl-5-pyrazolone
  • 1-(6-Chloro-3-sulfophenyl)-3-methyl-5-pyrazolone
  • NSC 26425
  • NSC 4691

Work with 1-(2′-Chloro-5′-sulfophenyl)-3-methyl-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

Similar compounds

1-(2′,5′-Dichloro-4′-sulfophenyl)-3-methyl-5-pyrazolone84-57-171 % similar 1-(3′-Sulfophenyl)-3-methyl-5-pyrazolone119-17-570 % similar 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulphonic acid89-36-169 % similar 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone14580-22-463 % similar 6-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-1,3-naphthalenedisulfonic acid7277-87-456 % similar 3-Methyl-1-(3'-chlorophenyl)-2-pyrazolin-5-one90-31-350 % similar M-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-YL)benzenesulfonamide89-29-249 % similar 1-(4-Chlorophenyl)-3-methyl-5-pyrazolone13024-90-347 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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