1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone

C12H17F3N2O3S — CID 65096869

IUPAC1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCS(=O)(=O)CCCn1nc(C)c(C(=O)C(F)(F)F)c1C
InChIInChI=1S/C12H17F3N2O3S/c1-4-21(19,20)7-5-6-17-9(3)10(8(2)16-17)11(18)12(13,14)15/h4-7H2,1-3H3
InChIKeyQTLIWKQDOOQMDM-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.07
Rot. Bonds6

About 1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 65096869) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID65096869
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCS(=O)(=O)CCCn1nc(C)c(C(=O)C(F)(F)F)c1C
InChIInChI=1S/C12H17F3N2O3S/c1-4-21(19,20)7-5-6-17-9(3)10(8(2)16-17)11(18)12(13,14)15/h4-7H2,1-3H3
InChIKeyQTLIWKQDOOQMDM-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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone (CID 65096869) is 1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone is CCS(=O)(=O)CCCn1nc(C)c(C(=O)C(F)(F)F)c1C.
What is the InChIKey of 1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is QTLIWKQDOOQMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-4-21(19,20)7-5-6-17-9(3)10(8(2)16-17)11(18)12(13,14)15/h4-7H2,1-3H3.
What are the key properties of 1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-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-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 65096869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).