4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole

C13H17F3N2O — CID 170107910

IUPAC4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1cc(C2CC3CCC2O3)c(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N2O/c1-7(2)18-6-10(12(17-18)13(14,15)16)9-5-8-3-4-11(9)19-8/h6-9,11H,3-5H2,1-2H3
InChIKeyQFUAHVLVYPKIQX-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.52
Rot. Bonds2

About 4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole

4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 170107910) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID170107910
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1cc(C2CC3CCC2O3)c(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N2O/c1-7(2)18-6-10(12(17-18)13(14,15)16)9-5-8-3-4-11(9)19-8/h6-9,11H,3-5H2,1-2H3
InChIKeyQFUAHVLVYPKIQX-UHFFFAOYSA-N
XLogP3.52
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole (CID 170107910) is 4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole is CC(C)n1cc(C2CC3CCC2O3)c(C(F)(F)F)n1.
What is the InChIKey of 4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is QFUAHVLVYPKIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-7(2)18-6-10(12(17-18)13(14,15)16)9-5-8-3-4-11(9)19-8/h6-9,11H,3-5H2,1-2H3.
What are the key properties of 4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 274.29 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 170107910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).