3-bromo-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole

C9H10BrF3N2O — CID 129031309

IUPAC3-bromo-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(Br)nn1C1CCCCO1
InChIInChI=1S/C9H10BrF3N2O/c10-7-5-6(9(11,12)13)15(14-7)8-3-1-2-4-16-8/h5,8H,1-4H2
InChIKeyVLDJXAIUFLXNDM-UHFFFAOYSA-N
MW299.09 g/mol
LogP3.36
Rot. Bonds1

About 3-bromo-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole

3-bromo-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole (PubChem CID 129031309) has the molecular formula C9H10BrF3N2O and a molecular weight of 299.09 g/mol. Its IUPAC name is 3-bromo-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-bromo-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole
PubChem CID129031309
Molecular FormulaC9H10BrF3N2O
Molecular Weight299.09 g/mol
Exact Mass297.99
IUPAC Name3-bromo-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(Br)nn1C1CCCCO1
InChIInChI=1S/C9H10BrF3N2O/c10-7-5-6(9(11,12)13)15(14-7)8-3-1-2-4-16-8/h5,8H,1-4H2
InChIKeyVLDJXAIUFLXNDM-UHFFFAOYSA-N
XLogP3.36
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.09
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-methyl-1-(oxan-2-yl)-1H-pyrazole
CID 132167367
4-bromo-1-(oxan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 72213067
(1-(Tetrahydro-2H-pyran-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)boronic acid
CID 53216481
4-Bromo-5-methyl-1-(tetrahydro-pyran-2-yl)-3-trifluoromethyl-1H-pyrazole
CID 59331983
4-bromo-3-(difluoromethyl)-5-methyl-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole
CID 66887014
1-(tetrahydro-2H-pyran-2-yl)-5-(tributylstannyl)-3-(trifluoromethyl)-1H-pyrazole
CID 67467374
1-(tetrahydro-2H-pyran-2-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 67468793
5-Methyl-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole
CID 71273838
4-bromo-1-(tetrahydro-2H-pyran-2-yl)-5-(trifluoromethyl)-1H-pyrazole
CID 118354828
5-Bromo-1-(oxan-2-YL)-3-(trifluoromethyl)-1H-pyrazole
CID 129047195
1-(Tetrahydro-2H-pyran-2-yl)-5-(trifluoromethyl)-1H-pyrazole
CID 130296981
3-Methyl-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole
CID 132167176

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-bromo-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole (CID 129031309) is 3-bromo-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-bromo-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-bromo-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole is FC(F)(F)c1cc(Br)nn1C1CCCCO1.
What is the InChIKey of 3-bromo-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole?
The InChIKey is VLDJXAIUFLXNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O/c10-7-5-6(9(11,12)13)15(14-7)8-3-1-2-4-16-8/h5,8H,1-4H2.
What are the key properties of 3-bromo-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole?
3-bromo-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole has a molecular weight of 299.09 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 129031309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).