chempirical

Methyl 5-(aminosulfonyl)-3-chloro-1-methyl-1H-pyrazole-4-carboxylate

C6H8ClN3O4SCAS 100784-27-8253.66 g/mol

Open in Covalent MOL file
OOClNNSH2NOO
Aryl halideEsterSulfonamide

Properties

Molecular formula
C6H8ClN3O4S
Molar mass
253.66 g/mol
Exact mass
252.9924 Da
Melting point
125–126 °C
logP
-0.49Crippen estimate
Polar surface area
104.3 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Identifiers

CAS number
100784-27-8
SMILES
COC(=O)c1c(Cl)nn(C)c1S(N)(=O)=O
InChIKey
PVZNZXMAJKZBCU-UHFFFAOYSA-N
InChI
InChI=1S/C6H8ClN3O4S/c1-10-5(15(8,12)13)3(4(7)9-10)6(11)14-2/h1-2H3,(H2,8,12,13)

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Names and synonyms

2 names
  • 1H-Pyrazole-4-carboxylic acid, 5-(aminosulfonyl)-3-chloro-1-methyl-, methyl ester
  • 3-Chloro-1-methyl-5-sulfamoyl-1H-pyrazole-4-carboxylic acid methyl ester

Work with Methyl 5-(aminosulfonyl)-3-chloro-1-methyl-1H-pyrazole-4-carboxylate

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

Ethyl 3-chloro-1-methyl-5-sulfamoyl-1H-pyrazole-4-carboxylate100784-26-772 % similar Dimethyl tetrachloroterephthalate1861-32-138 % similar Methyl 2-(aminosulfonyl)benzoate57683-71-338 % similar Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate1458-18-038 % similar Methyl 2-methoxy-5-sulfamoylbenzoate33045-52-237 % similar Methyl 3,5-diamino-6-chloropyrazine-2-carboxylate1458-01-137 % similar Methyl 3-(aminosulfonyl)-2-thiophenecarboxylate59337-93-837 % similar Methyl 3-chloropyrazine-2-carboxylate27825-21-435 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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