5-(oxan-4-yl)-3-(trifluoromethyl)-1H-pyrazole

C9H11F3N2O — CID 116861856

IUPAC5-(oxan-4-yl)-3-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1cc(C2CCOCC2)[nH]n1
InChIInChI=1S/C9H11F3N2O/c10-9(11,12)8-5-7(13-14-8)6-1-3-15-4-2-6/h5-6H,1-4H2,(H,13,14)
InChIKeyWEROEUUNNHBGPO-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.32
Rot. Bonds1

About 5-(oxan-4-yl)-3-(trifluoromethyl)-1H-pyrazole

5-(oxan-4-yl)-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 116861856) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 5-(oxan-4-yl)-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(oxan-4-yl)-3-(trifluoromethyl)-1H-pyrazole
PubChem CID116861856
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name5-(oxan-4-yl)-3-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1cc(C2CCOCC2)[nH]n1
InChIInChI=1S/C9H11F3N2O/c10-9(11,12)8-5-7(13-14-8)6-1-3-15-4-2-6/h5-6H,1-4H2,(H,13,14)
InChIKeyWEROEUUNNHBGPO-UHFFFAOYSA-N
XLogP2.32
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 5-(oxan-4-yl)-3-(trifluoromethyl)-1H-pyrazole (CID 116861856) is 5-(oxan-4-yl)-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 5-(oxan-4-yl)-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 5-(oxan-4-yl)-3-(trifluoromethyl)-1H-pyrazole is FC(F)(F)c1cc(C2CCOCC2)[nH]n1.
What is the InChIKey of 5-(oxan-4-yl)-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is WEROEUUNNHBGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c10-9(11,12)8-5-7(13-14-8)6-1-3-15-4-2-6/h5-6H,1-4H2,(H,13,14).
What are the key properties of 5-(oxan-4-yl)-3-(trifluoromethyl)-1H-pyrazole?
5-(oxan-4-yl)-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 220.19 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 116861856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).