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

C8H9F5N2O — CID 23075685

IUPAC5-(2,2-difluoroethoxy)-1,4-dimethyl-3-(trifluoromethyl)pyrazole
SMILESCC1=C(N(N=C1C(F)(F)F)C)OCC(F)F
InChIInChI=1S/C8H9F5N2O/c1-4-6(8(11,12)13)14-15(2)7(4)16-3-5(9)10/h5H,3H2,1-2H3
InChIKeyXDWHYDPMWBRPQJ-UHFFFAOYSA-N
MW244.16 g/mol
LogP2.70
Rot. Bonds3

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

1,4-dimethyl-5-(2,2-difluoroethoxy)-3-trifluoromethyl-1H-pyrazole (PubChem CID 23075685) has the molecular formula C8H9F5N2O and a molecular weight of 244.16 g/mol. Its IUPAC name is 5-(2,2-difluoroethoxy)-1,4-dimethyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1,4-dimethyl-5-(2,2-difluoroethoxy)-3-trifluoromethyl-1H-pyrazole
PubChem CID23075685
Molecular FormulaC8H9F5N2O
Molecular Weight244.16 g/mol
Exact Mass244.06
IUPAC Name5-(2,2-difluoroethoxy)-1,4-dimethyl-3-(trifluoromethyl)pyrazole
SMILESCC1=C(N(N=C1C(F)(F)F)C)OCC(F)F
InChIInChI=1S/C8H9F5N2O/c1-4-6(8(11,12)13)14-15(2)7(4)16-3-5(9)10/h5H,3H2,1-2H3
InChIKeyXDWHYDPMWBRPQJ-UHFFFAOYSA-N
XLogP2.70
TPSA27.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity235

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 11722838
(5-methoxy-1,3-dimethyl-1H-pyrazol-4-yl)methanamine
CID 28965606
5-(2-Cyclopentylethoxy)-1,3,4-trimethylpyrazole
CID 119052331
5-Ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole
CID 12545119
5-ethoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1485578
5-Methoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 2775266
5-ethoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 12086302
4-chloromethyl-3-methoxy-1-methyl-5-trifluoromethyl-1H-pyrazole
CID 17862881
5,5-dimethyl-3-(3-ethoxy-1-methyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-2-isoxazoline
CID 17862900
5-(Difluoromethoxy)-1,3,4-trimethylpyrazole
CID 21353511
5-(Difluoromethoxy)-1,4-dimethyl-3-(trifluoromethyl)-1H-pyrazole
CID 23075667
1-tert-butyl-5-(2,2-difluoroethoxy)-3-trifluoromethyl-1H-pyrazole
CID 23075674

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-(2,2-difluoroethoxy)-3-trifluoromethyl-1H-pyrazole?
The IUPAC name of 1,4-dimethyl-5-(2,2-difluoroethoxy)-3-trifluoromethyl-1H-pyrazole (CID 23075685) is 5-(2,2-difluoroethoxy)-1,4-dimethyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1,4-dimethyl-5-(2,2-difluoroethoxy)-3-trifluoromethyl-1H-pyrazole?
The canonical SMILES for 1,4-dimethyl-5-(2,2-difluoroethoxy)-3-trifluoromethyl-1H-pyrazole is CC1=C(N(N=C1C(F)(F)F)C)OCC(F)F.
What is the InChIKey of 1,4-dimethyl-5-(2,2-difluoroethoxy)-3-trifluoromethyl-1H-pyrazole?
The InChIKey is XDWHYDPMWBRPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5N2O/c1-4-6(8(11,12)13)14-15(2)7(4)16-3-5(9)10/h5H,3H2,1-2H3.
What are the key properties of 1,4-dimethyl-5-(2,2-difluoroethoxy)-3-trifluoromethyl-1H-pyrazole?
1,4-dimethyl-5-(2,2-difluoroethoxy)-3-trifluoromethyl-1H-pyrazole has a molecular weight of 244.16 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-(2,2-difluoroethoxy)-3-trifluoromethyl-1H-pyrazole is sourced from PubChem (CID 23075685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).