4-(2-chloroethyl)-1-methylpyrazole

C6H9ClN2 — CID 59525686

IUPAC4-(2-chloroethyl)-1-methylpyrazole
SMILESCn1cc(CCCl)cn1
InChIInChI=1S/C6H9ClN2/c1-9-5-6(2-3-7)4-8-9/h4-5H,2-3H2,1H3
InChIKeyOAYGXNCRHZTQEB-UHFFFAOYSA-N
MW144.60 g/mol
LogP1.20
Rot. Bonds2

About 4-(2-chloroethyl)-1-methylpyrazole

4-(2-chloroethyl)-1-methylpyrazole (PubChem CID 59525686) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-methylpyrazole
PubChem CID59525686
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC Name4-(2-chloroethyl)-1-methylpyrazole
SMILESCn1cc(CCCl)cn1
InChIInChI=1S/C6H9ClN2/c1-9-5-6(2-3-7)4-8-9/h4-5H,2-3H2,1H3
InChIKeyOAYGXNCRHZTQEB-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
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 4-(2-chloroethyl)-1-methylpyrazole?
The IUPAC name of 4-(2-chloroethyl)-1-methylpyrazole (CID 59525686) is 4-(2-chloroethyl)-1-methylpyrazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-methylpyrazole?
The canonical SMILES for 4-(2-chloroethyl)-1-methylpyrazole is Cn1cc(CCCl)cn1.
What is the InChIKey of 4-(2-chloroethyl)-1-methylpyrazole?
The InChIKey is OAYGXNCRHZTQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2/c1-9-5-6(2-3-7)4-8-9/h4-5H,2-3H2,1H3.
What are the key properties of 4-(2-chloroethyl)-1-methylpyrazole?
4-(2-chloroethyl)-1-methylpyrazole has a molecular weight of 144.60 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-methylpyrazole is sourced from PubChem (CID 59525686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).