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

C₁₀H₉ClN₂O₄SCAS 88-76-6288.70 g/mol

Open in Covalent MOL file

Alcohol Amide Halogen Sulfone

Properties

Molecular formula: C₁₀H₉ClN₂O₄S
Molar mass: 288.70 g/mol
Exact mass: 287.9972 Da
logP: 1.70Crippen estimate
Polar surface area: 87.0 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

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)

Weigh it out

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

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

Elsewhere

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