1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole

C7H8ClF3N2 — CID 121211706

IUPAC1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole
SMILESCCc1cc(C(F)(F)F)nn1CCl
InChIInChI=1S/C7H8ClF3N2/c1-2-5-3-6(7(9,10)11)12-13(5)4-8/h3H,2,4H2,1H3
InChIKeyLQEQHXDKTQTKOP-UHFFFAOYSA-N
MW212.60 g/mol
LogP2.66
Rot. Bonds2

About 1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole

1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole (PubChem CID 121211706) has the molecular formula C7H8ClF3N2 and a molecular weight of 212.60 g/mol. Its IUPAC name is 1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole
PubChem CID121211706
Molecular FormulaC7H8ClF3N2
Molecular Weight212.60 g/mol
Exact Mass212.03
IUPAC Name1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole
SMILESCCc1cc(C(F)(F)F)nn1CCl
InChIInChI=1S/C7H8ClF3N2/c1-2-5-3-6(7(9,10)11)12-13(5)4-8/h3H,2,4H2,1H3
InChIKeyLQEQHXDKTQTKOP-UHFFFAOYSA-N
XLogP2.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.60
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole (CID 121211706) is 1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole is CCc1cc(C(F)(F)F)nn1CCl.
What is the InChIKey of 1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole?
The InChIKey is LQEQHXDKTQTKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N2/c1-2-5-3-6(7(9,10)11)12-13(5)4-8/h3H,2,4H2,1H3.
What are the key properties of 1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole?
1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole has a molecular weight of 212.60 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 121211706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).