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

C12H17F3N2O3S — CID 106730489

IUPAC1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCCS(=O)(=O)CCn1nc(C)c(C(=O)C(F)(F)F)c1C
InChIInChI=1S/C12H17F3N2O3S/c1-4-6-21(19,20)7-5-17-9(3)10(8(2)16-17)11(18)12(13,14)15/h4-7H2,1-3H3
InChIKeyMEOIIACMLZMQHY-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.07
Rot. Bonds6

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

1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 106730489) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID106730489
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCCS(=O)(=O)CCn1nc(C)c(C(=O)C(F)(F)F)c1C
InChIInChI=1S/C12H17F3N2O3S/c1-4-6-21(19,20)7-5-17-9(3)10(8(2)16-17)11(18)12(13,14)15/h4-7H2,1-3H3
InChIKeyMEOIIACMLZMQHY-UHFFFAOYSA-N
XLogP2.07
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(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
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-[[1-ethyl-3-(iodomethyl)-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 89322069
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-[3,5-Dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 55242331
1-[1-(3,3-Dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
CID 55242332
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-propylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (CID 106730489) is 1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is CCCS(=O)(=O)CCn1nc(C)c(C(=O)C(F)(F)F)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is MEOIIACMLZMQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-4-6-21(19,20)7-5-17-9(3)10(8(2)16-17)11(18)12(13,14)15/h4-7H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 326.34 g/mol, XLogP of 2.07, 6 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-propylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 106730489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).