5-(2-bromoethyl)-1-methylpyrazole

C6H9BrN2 — CID 63963955

IUPAC5-(2-bromoethyl)-1-methylpyrazole
SMILESCn1nccc1CCBr
InChIInChI=1S/C6H9BrN2/c1-9-6(2-4-7)3-5-8-9/h3,5H,2,4H2,1H3
InChIKeyXJWYFEQOMPSWAG-UHFFFAOYSA-N
MW189.06 g/mol
LogP1.36
Rot. Bonds2

About 5-(2-bromoethyl)-1-methylpyrazole

5-(2-bromoethyl)-1-methylpyrazole (PubChem CID 63963955) has the molecular formula C6H9BrN2 and a molecular weight of 189.06 g/mol. Its IUPAC name is 5-(2-bromoethyl)-1-methylpyrazole.

Molecular Properties

Compound Name5-(2-bromoethyl)-1-methylpyrazole
PubChem CID63963955
Molecular FormulaC6H9BrN2
Molecular Weight189.06 g/mol
Exact Mass187.99
IUPAC Name5-(2-bromoethyl)-1-methylpyrazole
SMILESCn1nccc1CCBr
InChIInChI=1S/C6H9BrN2/c1-9-6(2-4-7)3-5-8-9/h3,5H,2,4H2,1H3
InChIKeyXJWYFEQOMPSWAG-UHFFFAOYSA-N
XLogP1.36
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.06
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2-bromoethyl)-1-methylpyrazole 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 5-(2-bromoethyl)-1-methylpyrazole?
The IUPAC name of 5-(2-bromoethyl)-1-methylpyrazole (CID 63963955) is 5-(2-bromoethyl)-1-methylpyrazole.
What is the SMILES notation for 5-(2-bromoethyl)-1-methylpyrazole?
The canonical SMILES for 5-(2-bromoethyl)-1-methylpyrazole is Cn1nccc1CCBr.
What is the InChIKey of 5-(2-bromoethyl)-1-methylpyrazole?
The InChIKey is XJWYFEQOMPSWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2/c1-9-6(2-4-7)3-5-8-9/h3,5H,2,4H2,1H3.
What are the key properties of 5-(2-bromoethyl)-1-methylpyrazole?
5-(2-bromoethyl)-1-methylpyrazole has a molecular weight of 189.06 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-1-methylpyrazole is sourced from PubChem (CID 63963955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).