4-ethyl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole

C11H17FN2O — CID 168900683

IUPAC4-ethyl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole
SMILESCCc1cn(CC2CCOCC2)nc1F
InChIInChI=1S/C11H17FN2O/c1-2-10-8-14(13-11(10)12)7-9-3-5-15-6-4-9/h8-9H,2-7H2,1H3
InChIKeyJLCWBWSYZNWFML-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.01
Rot. Bonds3

About 4-ethyl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole

4-ethyl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole (PubChem CID 168900683) has the molecular formula C11H17FN2O and a molecular weight of 212.27 g/mol. Its IUPAC name is 4-ethyl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-ethyl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole
PubChem CID168900683
Molecular FormulaC11H17FN2O
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name4-ethyl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole
SMILESCCc1cn(CC2CCOCC2)nc1F
InChIInChI=1S/C11H17FN2O/c1-2-10-8-14(13-11(10)12)7-9-3-5-15-6-4-9/h8-9H,2-7H2,1H3
InChIKeyJLCWBWSYZNWFML-UHFFFAOYSA-N
XLogP2.01
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole?
The IUPAC name of 4-ethyl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole (CID 168900683) is 4-ethyl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole.
What is the SMILES notation for 4-ethyl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole?
The canonical SMILES for 4-ethyl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole is CCc1cn(CC2CCOCC2)nc1F.
What is the InChIKey of 4-ethyl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole?
The InChIKey is JLCWBWSYZNWFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O/c1-2-10-8-14(13-11(10)12)7-9-3-5-15-6-4-9/h8-9H,2-7H2,1H3.
What are the key properties of 4-ethyl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole?
4-ethyl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole has a molecular weight of 212.27 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole is sourced from PubChem (CID 168900683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).