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

C14H23F3N2O — CID 157042332

IUPACethane;3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole
SMILESCC.CCc1cc(C(F)(F)F)n(CC2CCCOC2)n1
InChIInChI=1S/C12H17F3N2O.C2H6/c1-2-10-6-11(12(13,14)15)17(16-10)7-9-4-3-5-18-8-9;1-2/h6,9H,2-5,7-8H2,1H3;1-2H3
InChIKeyYUXYXQKMFVLOKT-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.92
Rot. Bonds3

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

ethane;3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole (PubChem CID 157042332) has the molecular formula C14H23F3N2O and a molecular weight of 292.34 g/mol. Its IUPAC name is ethane;3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Nameethane;3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole
PubChem CID157042332
Molecular FormulaC14H23F3N2O
Molecular Weight292.34 g/mol
Exact Mass292.18
IUPAC Nameethane;3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole
SMILESCC.CCc1cc(C(F)(F)F)n(CC2CCCOC2)n1
InChIInChI=1S/C12H17F3N2O.C2H6/c1-2-10-6-11(12(13,14)15)17(16-10)7-9-4-3-5-18-8-9;1-2/h6,9H,2-5,7-8H2,1H3;1-2H3
InChIKeyYUXYXQKMFVLOKT-UHFFFAOYSA-N
XLogP3.92
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of ethane;3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole (CID 157042332) is ethane;3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for ethane;3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for ethane;3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole is CC.CCc1cc(C(F)(F)F)n(CC2CCCOC2)n1.
What is the InChIKey of ethane;3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole?
The InChIKey is YUXYXQKMFVLOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O.C2H6/c1-2-10-6-11(12(13,14)15)17(16-10)7-9-4-3-5-18-8-9;1-2/h6,9H,2-5,7-8H2,1H3;1-2H3.
What are the key properties of ethane;3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole?
ethane;3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole has a molecular weight of 292.34 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 157042332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).