4-chloro-3-(chloromethyl)-1-ethylpyrazole

C6H8Cl2N2 — CID 90480914

IUPAC4-chloro-3-(chloromethyl)-1-ethylpyrazole
SMILESCCn1cc(Cl)c(CCl)n1
InChIInChI=1S/C6H8Cl2N2/c1-2-10-4-5(8)6(3-7)9-10/h4H,2-3H2,1H3
InChIKeyGQUOZSMMOGEVOT-UHFFFAOYSA-N
MW179.05 g/mol
LogP2.30
Rot. Bonds2

About 4-chloro-3-(chloromethyl)-1-ethylpyrazole

4-chloro-3-(chloromethyl)-1-ethylpyrazole (PubChem CID 90480914) has the molecular formula C6H8Cl2N2 and a molecular weight of 179.05 g/mol. Its IUPAC name is 4-chloro-3-(chloromethyl)-1-ethylpyrazole.

Molecular Properties

Compound Name4-chloro-3-(chloromethyl)-1-ethylpyrazole
PubChem CID90480914
Molecular FormulaC6H8Cl2N2
Molecular Weight179.05 g/mol
Exact Mass178.01
IUPAC Name4-chloro-3-(chloromethyl)-1-ethylpyrazole
SMILESCCn1cc(Cl)c(CCl)n1
InChIInChI=1S/C6H8Cl2N2/c1-2-10-4-5(8)6(3-7)9-10/h4H,2-3H2,1H3
InChIKeyGQUOZSMMOGEVOT-UHFFFAOYSA-N
XLogP2.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.05
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-3-(chloromethyl)-1-ethylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(chloromethyl)-1-ethylpyrazole?
The IUPAC name of 4-chloro-3-(chloromethyl)-1-ethylpyrazole (CID 90480914) is 4-chloro-3-(chloromethyl)-1-ethylpyrazole.
What is the SMILES notation for 4-chloro-3-(chloromethyl)-1-ethylpyrazole?
The canonical SMILES for 4-chloro-3-(chloromethyl)-1-ethylpyrazole is CCn1cc(Cl)c(CCl)n1.
What is the InChIKey of 4-chloro-3-(chloromethyl)-1-ethylpyrazole?
The InChIKey is GQUOZSMMOGEVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2N2/c1-2-10-4-5(8)6(3-7)9-10/h4H,2-3H2,1H3.
What are the key properties of 4-chloro-3-(chloromethyl)-1-ethylpyrazole?
4-chloro-3-(chloromethyl)-1-ethylpyrazole has a molecular weight of 179.05 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(chloromethyl)-1-ethylpyrazole is sourced from PubChem (CID 90480914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).