3-(chloromethyl)-1-ethylpyrazole

C6H9ClN2 — CID 25248082

IUPAC3-(chloromethyl)-1-ethylpyrazole
SMILESCCn1ccc(CCl)n1
InChIInChI=1S/C6H9ClN2/c1-2-9-4-3-6(5-7)8-9/h3-4H,2,5H2,1H3
InChIKeyJFTKEYVZGCCFHT-UHFFFAOYSA-N
MW144.60 g/mol
LogP1.64
Rot. Bonds2

About 3-(chloromethyl)-1-ethylpyrazole

3-(chloromethyl)-1-ethylpyrazole (PubChem CID 25248082) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is 3-(chloromethyl)-1-ethylpyrazole.

Molecular Properties

Compound Name3-(chloromethyl)-1-ethylpyrazole
PubChem CID25248082
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC Name3-(chloromethyl)-1-ethylpyrazole
SMILESCCn1ccc(CCl)n1
InChIInChI=1S/C6H9ClN2/c1-2-9-4-3-6(5-7)8-9/h3-4H,2,5H2,1H3
InChIKeyJFTKEYVZGCCFHT-UHFFFAOYSA-N
XLogP1.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 51.64
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 3-(chloromethyl)-1-ethylpyrazole?
The IUPAC name of 3-(chloromethyl)-1-ethylpyrazole (CID 25248082) is 3-(chloromethyl)-1-ethylpyrazole.
What is the SMILES notation for 3-(chloromethyl)-1-ethylpyrazole?
The canonical SMILES for 3-(chloromethyl)-1-ethylpyrazole is CCn1ccc(CCl)n1.
What is the InChIKey of 3-(chloromethyl)-1-ethylpyrazole?
The InChIKey is JFTKEYVZGCCFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2/c1-2-9-4-3-6(5-7)8-9/h3-4H,2,5H2,1H3.
What are the key properties of 3-(chloromethyl)-1-ethylpyrazole?
3-(chloromethyl)-1-ethylpyrazole has a molecular weight of 144.60 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-ethylpyrazole is sourced from PubChem (CID 25248082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).