5-ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole

C13H19F3N2O — CID 134331615

IUPAC5-ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole
SMILESCCc1cc(C(F)(F)F)nn1CCC1CCOCC1
InChIInChI=1S/C13H19F3N2O/c1-2-11-9-12(13(14,15)16)17-18(11)6-3-10-4-7-19-8-5-10/h9-10H,2-8H2,1H3
InChIKeyWWRYBXBJBRBFBM-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.28
Rot. Bonds4

About 5-ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole

5-ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole (PubChem CID 134331615) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole
PubChem CID134331615
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name5-ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole
SMILESCCc1cc(C(F)(F)F)nn1CCC1CCOCC1
InChIInChI=1S/C13H19F3N2O/c1-2-11-9-12(13(14,15)16)17-18(11)6-3-10-4-7-19-8-5-10/h9-10H,2-8H2,1H3
InChIKeyWWRYBXBJBRBFBM-UHFFFAOYSA-N
XLogP3.28
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole (CID 134331615) is 5-ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole is CCc1cc(C(F)(F)F)nn1CCC1CCOCC1.
What is the InChIKey of 5-ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is WWRYBXBJBRBFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-2-11-9-12(13(14,15)16)17-18(11)6-3-10-4-7-19-8-5-10/h9-10H,2-8H2,1H3.
What are the key properties of 5-ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole?
5-ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 276.30 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 134331615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).