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

C9H13F3N2O2S — CID 166512495

IUPAC1,5-dimethyl-4-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole
SMILESCc1c(CCS(C)(=O)=O)c(C(F)(F)F)nn1C
InChIInChI=1S/C9H13F3N2O2S/c1-6-7(4-5-17(3,15)16)8(9(10,11)12)13-14(6)2/h4-5H2,1-3H3
InChIKeyRTSBBIUTQJQPLZ-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.33
Rot. Bonds3

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

1,5-dimethyl-4-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 166512495) has the molecular formula C9H13F3N2O2S and a molecular weight of 270.28 g/mol. Its IUPAC name is 1,5-dimethyl-4-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1,5-dimethyl-4-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole
PubChem CID166512495
Molecular FormulaC9H13F3N2O2S
Molecular Weight270.28 g/mol
Exact Mass270.06
IUPAC Name1,5-dimethyl-4-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole
SMILESCc1c(CCS(C)(=O)=O)c(C(F)(F)F)nn1C
InChIInChI=1S/C9H13F3N2O2S/c1-6-7(4-5-17(3,15)16)8(9(10,11)12)13-14(6)2/h4-5H2,1-3H3
InChIKeyRTSBBIUTQJQPLZ-UHFFFAOYSA-N
XLogP1.33
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 46189380
4-(chloromethyl)-1-(2-methanesulfonylethyl)-3,5-dimethyl-1H-pyrazole
CID 61058310
2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethane-1-thiol
CID 165624304
5-(2,3-Dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 138020443
3-(5-cyano-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 17862855
3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59006196
3-[[5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59612031
3-[[5-(difluoromethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 66604719
4-Ethyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole
CID 68179881
1,5-Dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole
CID 70851916
4-Ethyl-1,3-dimethyl-5-(trifluoromethyl)pyrazole
CID 88973126
5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
CID 89005532

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1,5-dimethyl-4-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole (CID 166512495) is 1,5-dimethyl-4-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1,5-dimethyl-4-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1,5-dimethyl-4-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole is Cc1c(CCS(C)(=O)=O)c(C(F)(F)F)nn1C.
What is the InChIKey of 1,5-dimethyl-4-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is RTSBBIUTQJQPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2S/c1-6-7(4-5-17(3,15)16)8(9(10,11)12)13-14(6)2/h4-5H2,1-3H3.
What are the key properties of 1,5-dimethyl-4-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole?
1,5-dimethyl-4-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 270.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 166512495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).