3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole

C12H17F3N2O — CID 157042333

IUPAC3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole
SMILESCCc1cc(C(F)(F)F)n(CC2CCCOC2)n1
InChIInChI=1S/C12H17F3N2O/c1-2-10-6-11(12(13,14)15)17(16-10)7-9-4-3-5-18-8-9/h6,9H,2-5,7-8H2,1H3
InChIKeySFWYCOOIHDSNEX-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.89
Rot. Bonds3

About 3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole

3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole (PubChem CID 157042333) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole
PubChem CID157042333
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole
SMILESCCc1cc(C(F)(F)F)n(CC2CCCOC2)n1
InChIInChI=1S/C12H17F3N2O/c1-2-10-6-11(12(13,14)15)17(16-10)7-9-4-3-5-18-8-9/h6,9H,2-5,7-8H2,1H3
InChIKeySFWYCOOIHDSNEX-UHFFFAOYSA-N
XLogP2.89
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole (CID 157042333) is 3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole is CCc1cc(C(F)(F)F)n(CC2CCCOC2)n1.
What is the InChIKey of 3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole?
The InChIKey is SFWYCOOIHDSNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-2-10-6-11(12(13,14)15)17(16-10)7-9-4-3-5-18-8-9/h6,9H,2-5,7-8H2,1H3.
What are the key properties of 3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole?
3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole has a molecular weight of 262.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 157042333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).