4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole

C12H8Cl3F3N2O — CID 2773800

IUPAC4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(CCl)c1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H8Cl3F3N2O/c1-20-11(7(5-13)10(19-20)12(16,17)18)21-9-3-2-6(14)4-8(9)15/h2-4H,5H2,1H3
InChIKeyLIZVBBQENBMZRT-UHFFFAOYSA-N
MW359.56 g/mol
LogP5.28
Rot. Bonds3

About 4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole

4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 2773800) has the molecular formula C12H8Cl3F3N2O and a molecular weight of 359.56 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID2773800
Molecular FormulaC12H8Cl3F3N2O
Molecular Weight359.56 g/mol
Exact Mass357.97
IUPAC Name4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(CCl)c1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H8Cl3F3N2O/c1-20-11(7(5-13)10(19-20)12(16,17)18)21-9-3-2-6(14)4-8(9)15/h2-4H,5H2,1H3
InChIKeyLIZVBBQENBMZRT-UHFFFAOYSA-N
XLogP5.28
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.56
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole (CID 2773800) is 4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)c(CCl)c1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is LIZVBBQENBMZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3F3N2O/c1-20-11(7(5-13)10(19-20)12(16,17)18)21-9-3-2-6(14)4-8(9)15/h2-4H,5H2,1H3.
What are the key properties of 4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole?
4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 359.56 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 2773800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).