3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-ethyl-5-methylpyrazole

C13H11Cl2F3N2O — CID 118453689

IUPAC3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-ethyl-5-methylpyrazole
SMILESCCn1nc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1C
InChIInChI=1S/C13H11Cl2F3N2O/c1-3-20-7(2)4-11(19-20)21-12-9(14)5-8(6-10(12)15)13(16,17)18/h4-6H,3H2,1-2H3
InChIKeyWYGMTWDJLGMSKY-UHFFFAOYSA-N
MW339.14 g/mol
LogP5.33
Rot. Bonds3

About 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-ethyl-5-methylpyrazole

3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-ethyl-5-methylpyrazole (PubChem CID 118453689) has the molecular formula C13H11Cl2F3N2O and a molecular weight of 339.14 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-ethyl-5-methylpyrazole.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-ethyl-5-methylpyrazole
PubChem CID118453689
Molecular FormulaC13H11Cl2F3N2O
Molecular Weight339.14 g/mol
Exact Mass338.02
IUPAC Name3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-ethyl-5-methylpyrazole
SMILESCCn1nc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1C
InChIInChI=1S/C13H11Cl2F3N2O/c1-3-20-7(2)4-11(19-20)21-12-9(14)5-8(6-10(12)15)13(16,17)18/h4-6H,3H2,1-2H3
InChIKeyWYGMTWDJLGMSKY-UHFFFAOYSA-N
XLogP5.33
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.14
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-ethyl-5-methylpyrazole?
The IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-ethyl-5-methylpyrazole (CID 118453689) is 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-ethyl-5-methylpyrazole.
What is the SMILES notation for 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-ethyl-5-methylpyrazole?
The canonical SMILES for 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-ethyl-5-methylpyrazole is CCn1nc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1C.
What is the InChIKey of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-ethyl-5-methylpyrazole?
The InChIKey is WYGMTWDJLGMSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2F3N2O/c1-3-20-7(2)4-11(19-20)21-12-9(14)5-8(6-10(12)15)13(16,17)18/h4-6H,3H2,1-2H3.
What are the key properties of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-ethyl-5-methylpyrazole?
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-ethyl-5-methylpyrazole has a molecular weight of 339.14 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-ethyl-5-methylpyrazole is sourced from PubChem (CID 118453689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).