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

C6H8Cl2N2 — CID 12061630

IUPAC5-chloro-3-(chloromethyl)-1-ethylpyrazole
SMILESCCn1nc(CCl)cc1Cl
InChIInChI=1S/C6H8Cl2N2/c1-2-10-6(8)3-5(4-7)9-10/h3H,2,4H2,1H3
InChIKeyAEYMBCLYWGVKFQ-UHFFFAOYSA-N
MW179.05 g/mol
LogP2.30
Rot. Bonds2

About 5-chloro-3-(chloromethyl)-1-ethylpyrazole

5-chloro-3-(chloromethyl)-1-ethylpyrazole (PubChem CID 12061630) has the molecular formula C6H8Cl2N2 and a molecular weight of 179.05 g/mol. Its IUPAC name is 5-chloro-3-(chloromethyl)-1-ethylpyrazole.

Molecular Properties

Compound Name5-chloro-3-(chloromethyl)-1-ethylpyrazole
PubChem CID12061630
Molecular FormulaC6H8Cl2N2
Molecular Weight179.05 g/mol
Exact Mass178.01
IUPAC Name5-chloro-3-(chloromethyl)-1-ethylpyrazole
SMILESCCn1nc(CCl)cc1Cl
InChIInChI=1S/C6H8Cl2N2/c1-2-10-6(8)3-5(4-7)9-10/h3H,2,4H2,1H3
InChIKeyAEYMBCLYWGVKFQ-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(chloromethyl)-1-ethylpyrazole?
The IUPAC name of 5-chloro-3-(chloromethyl)-1-ethylpyrazole (CID 12061630) is 5-chloro-3-(chloromethyl)-1-ethylpyrazole.
What is the SMILES notation for 5-chloro-3-(chloromethyl)-1-ethylpyrazole?
The canonical SMILES for 5-chloro-3-(chloromethyl)-1-ethylpyrazole is CCn1nc(CCl)cc1Cl.
What is the InChIKey of 5-chloro-3-(chloromethyl)-1-ethylpyrazole?
The InChIKey is AEYMBCLYWGVKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2N2/c1-2-10-6(8)3-5(4-7)9-10/h3H,2,4H2,1H3.
What are the key properties of 5-chloro-3-(chloromethyl)-1-ethylpyrazole?
5-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 5-chloro-3-(chloromethyl)-1-ethylpyrazole is sourced from PubChem (CID 12061630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).