1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone

C10H13F3N2O3S — CID 55242331

IUPAC1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(CCS(C)(=O)=O)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O3S/c1-6-8(9(16)10(11,12)13)7(2)15(14-6)4-5-19(3,17)18/h4-5H2,1-3H3
InChIKeyYWLGJERXSUAYNF-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.29
Rot. Bonds4

About 1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone

1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 55242331) has the molecular formula C10H13F3N2O3S and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID55242331
Molecular FormulaC10H13F3N2O3S
Molecular Weight298.29 g/mol
Exact Mass298.06
IUPAC Name1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(CCS(C)(=O)=O)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O3S/c1-6-8(9(16)10(11,12)13)7(2)15(14-6)4-5-19(3,17)18/h4-5H2,1-3H3
InChIKeyYWLGJERXSUAYNF-UHFFFAOYSA-N
XLogP1.29
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1-dioxo-1lambda6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 4961852
2,2,2-trifluoro-1-(trimethyl-1H-pyrazol-4-yl)ethan-1-one
CID 54593392
2,2,2-Trifluoro-1-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 55242143
(3-(ethylsulfonyl)azetidin-1-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone
CID 91625517
4-acetyl-1,5-dimethyl-3-trifluoromethyl-1H-pyrazole
CID 11858719
5,5-Difluoro-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)-6,7-dihydroindazol-4-one
CID 169840093
1-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone
CID 50896759
1-[3,5-Dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 55242142
1-[1-(Cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
CID 55242144
1-[1-(3,3-Dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
CID 55242332
1-(1-Cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone
CID 55242333
1-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone
CID 62727447

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (CID 55242331) is 1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is Cc1nn(CCS(C)(=O)=O)c(C)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is YWLGJERXSUAYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3S/c1-6-8(9(16)10(11,12)13)7(2)15(14-6)4-5-19(3,17)18/h4-5H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 298.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 55242331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).