5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole

C12H19F3N2O2S — CID 167930552

IUPAC5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCC(C)(C)OCCS(=O)Cc1ccnn1CC(F)(F)F
InChIInChI=1S/C12H19F3N2O2S/c1-11(2,3)19-6-7-20(18)8-10-4-5-16-17(10)9-12(13,14)15/h4-5H,6-9H2,1-3H3
InChIKeyLKQOXSZBXZGKOL-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.51
Rot. Bonds6

About 5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole

5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 167930552) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID167930552
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC Name5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCC(C)(C)OCCS(=O)Cc1ccnn1CC(F)(F)F
InChIInChI=1S/C12H19F3N2O2S/c1-11(2,3)19-6-7-20(18)8-10-4-5-16-17(10)9-12(13,14)15/h4-5H,6-9H2,1-3H3
InChIKeyLKQOXSZBXZGKOL-UHFFFAOYSA-N
XLogP2.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(Methylsulfonylmethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrazole
CID 132375770
3-[(3-Ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 138015249
3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole
CID 164633327
3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole
CID 69024718
5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole
CID 69025022
1-Tert-butyl-3-methylpyrazole;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-lambda6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;2-methyl-2-(2-propan-2-yloxyethoxy)propane;2-methyl-2-propoxypropane
CID 161177543
Ethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate
CID 173336273
Methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate
CID 175029819
1-(2-Methylsulfonylethyl)-5-(trifluoromethyl)pyrazole
CID 176348681
3-(Difluoromethyl)-1-(2-ethylsulfonylethyl)pyrazole
CID 66013952
3-[3-(Trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 66014324
3-[3-(Difluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide
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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole (CID 167930552) is 5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole is CC(C)(C)OCCS(=O)Cc1ccnn1CC(F)(F)F.
What is the InChIKey of 5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is LKQOXSZBXZGKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c1-11(2,3)19-6-7-20(18)8-10-4-5-16-17(10)9-12(13,14)15/h4-5H,6-9H2,1-3H3.
What are the key properties of 5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole?
5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 312.36 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 167930552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).