4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole

C9H15ClN2O2S — CID 61058310

IUPAC4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole
SMILESCc1nn(CCS(C)(=O)=O)c(C)c1CCl
InChIInChI=1S/C9H15ClN2O2S/c1-7-9(6-10)8(2)12(11-7)4-5-15(3,13)14/h4-6H2,1-3H3
InChIKeyXMKTYUJSDIMELK-UHFFFAOYSA-N
MW250.75 g/mol
LogP1.28
Rot. Bonds4

About 4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole

4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole (PubChem CID 61058310) has the molecular formula C9H15ClN2O2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole
PubChem CID61058310
Molecular FormulaC9H15ClN2O2S
Molecular Weight250.75 g/mol
Exact Mass250.05
IUPAC Name4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole
SMILESCc1nn(CCS(C)(=O)=O)c(C)c1CCl
InChIInChI=1S/C9H15ClN2O2S/c1-7-9(6-10)8(2)12(11-7)4-5-15(3,13)14/h4-6H2,1-3H3
InChIKeyXMKTYUJSDIMELK-UHFFFAOYSA-N
XLogP1.28
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-1,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
CID 12263077
(3S)-2,2-dimethyl-1,1-dioxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thietan-3-amine
CID 132349080
1,5-Dimethyl-4-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole
CID 166512495
5-Chloro-4-(chloromethyl)-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole
CID 64034015
5-Chloro-4-(chloromethyl)-3-(difluoromethyl)-1-(2-methylsulfonylethyl)pyrazole
CID 64034443
5-Chloro-4-(chloromethyl)-1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole
CID 64194727
5-Chloro-4-(chloromethyl)-3-(difluoromethyl)-1-(2-ethylsulfonylethyl)pyrazole
CID 64194733
4-(Chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole
CID 80694334
4-(1-Chloroethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole
CID 80694335
4-(Chloromethyl)-1-(3-fluoropropyl)-3,5-dimethylpyrazole
CID 81114168
2,2,2-Trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanesulfonyl chloride
CID 114827512
4-(Chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
CID 116617097

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole?
The IUPAC name of 4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole (CID 61058310) is 4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole?
The canonical SMILES for 4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole is Cc1nn(CCS(C)(=O)=O)c(C)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole?
The InChIKey is XMKTYUJSDIMELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O2S/c1-7-9(6-10)8(2)12(11-7)4-5-15(3,13)14/h4-6H2,1-3H3.
What are the key properties of 4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole?
4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole has a molecular weight of 250.75 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole is sourced from PubChem (CID 61058310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).