1-(3′-Sulfophenyl)-3-methyl-5-pyrazolone

C10H10N2O4SCAS 119-17-5254.26 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
logP
1.05Crippen estimate
Polar surface area
87.0 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 157 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
119-17-5
SMILES
CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1
InChIKey
VEMGKBUHUTYHHA-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O4S/c1-7-5-10(13)12(11-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6H,5H2,1H3,(H,14,15,16)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • Benzenesulfonic acid, 3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-
  • Benzenesulfonic acid, m-(3-methyl-5-oxo-2-pyrazolin-1-yl)-
  • 3-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid
  • m-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acid
  • 3-Methyl-1-(m-sulfophenyl)-2-pyrazolin-5-one
  • 1-(3-Sulfophenyl)-3-methyl-5-pyrazolone
  • 3-Methyl-1-(3-sulfophenyl)-5-pyrazolone
  • 3-Methyl-1-(3′-sulfophenyl)-5-pyrazolone
  • 3-(3-Methyl-5-oxo-4,5-dihydropyrazol-1-yl)benzenesulfonic acid
  • NSC 15354
  • NSC 50668
  • 3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid

Work with 1-(3′-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

M-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-YL)benzenesulfonamide89-29-271 % similar 1-(2′-Chloro-5′-sulfophenyl)-3-methyl-5-pyrazolone88-76-670 % similar 3-Methyl-1-(3'-chlorophenyl)-2-pyrazolin-5-one90-31-367 % similar 6-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-1,3-naphthalenedisulfonic acid7277-87-465 % similar Mci-18689-25-859 % similar 1-(2′,5′-Dichloro-4′-sulfophenyl)-3-methyl-5-pyrazolone84-57-158 % similar 1-(4-Chlorophenyl)-3-methyl-5-pyrazolone13024-90-353 % similar 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone14580-22-453 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Methylsulfonaminoindole-2-carboxylic acid150975-95-4 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulphonic acid89-36-1

Elsewhere

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