1,3,5-Trimethyl-1H-pyrazole-4-sulfonyl chloride

C₆H₉ClN₂O₂SCAS 59340-27-1208.66 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₉ClN₂O₂S
Molar mass: 208.66 g/mol
Exact mass: 208.0073 Da
logP: 0.96Crippen estimate
Polar surface area: 52.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, P501

Identifiers

CAS number

59340-27-1

SMILES

Cc1nn(C)c(C)c1S(=O)(=O)Cl

InChIKey

QLSAMUCENQZGHN-UHFFFAOYSA-N

InChI

InChI=1S/C6H9ClN2O2S/c1-4-6(12(7,10)11)5(2)9(3)8-4/h1-3H3

Weigh it out

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

Names and synonyms

3 names

1H-Pyrazole-4-sulfonyl chloride, 1,3,5-trimethyl-
Pyrazole-4-sulfonyl chloride, 1,3,5-trimethyl-
1,3,5-Trimethyl-4-pyrazolesulfonyl chloride

Work with 1,3,5-Trimethyl-1H-pyrazole-4-sulfonyl chloride

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

4-Bromo-1,3,5-trimethylpyrazole15801-69-145 % similar 1,3,5-Trimethyl-1H-pyrazole-4-carboxaldehyde2644-93-144 % similar 1,3,5-Trimethyl-1H-pyrazol-4-amine28466-21-944 % similar 3,5-Dimethylisoxazole-4-sulfonyl chloride80466-79-143 % similar 1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid1125-29-741 % similar Pentamethylbenzenesulfonyl chloride52499-94-241 % similar Dimethyl-1,3-thiazole-5-sulfonyl chloride80466-80-436 % similar 1-Methyl-1H-pyrazole-3-sulfonyl chloride89501-90-636 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Thiazolecarboxylic acid, 2-amino-, ethyl ester, hydrochloride (1:1)435342-17-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook