1-(2-bromoethyl)pyrazole

C5H7BrN2 — CID 642215

IUPAC1-(2-bromoethyl)pyrazole
SMILESBrCCn1cccn1
InChIInChI=1S/C5H7BrN2/c6-2-5-8-4-1-3-7-8/h1,3-4H,2,5H2
InChIKeyPFSTUXCXMBDZRM-UHFFFAOYSA-N
MW175.03 g/mol
LogP1.28
Rot. Bonds2

About 1-(2-bromoethyl)pyrazole

1-(2-bromoethyl)pyrazole (PubChem CID 642215) has the molecular formula C5H7BrN2 and a molecular weight of 175.03 g/mol. Its IUPAC name is 1-(2-bromoethyl)pyrazole.

Molecular Properties

Compound Name1-(2-bromoethyl)pyrazole
PubChem CID642215
Molecular FormulaC5H7BrN2
Molecular Weight175.03 g/mol
Exact Mass173.98
IUPAC Name1-(2-bromoethyl)pyrazole
SMILESBrCCn1cccn1
InChIInChI=1S/C5H7BrN2/c6-2-5-8-4-1-3-7-8/h1,3-4H,2,5H2
InChIKeyPFSTUXCXMBDZRM-UHFFFAOYSA-N
XLogP1.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.03
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-bromoethyl)pyrazole 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 1-(2-bromoethyl)pyrazole?
The IUPAC name of 1-(2-bromoethyl)pyrazole (CID 642215) is 1-(2-bromoethyl)pyrazole.
What is the SMILES notation for 1-(2-bromoethyl)pyrazole?
The canonical SMILES for 1-(2-bromoethyl)pyrazole is BrCCn1cccn1.
What is the InChIKey of 1-(2-bromoethyl)pyrazole?
The InChIKey is PFSTUXCXMBDZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrN2/c6-2-5-8-4-1-3-7-8/h1,3-4H,2,5H2.
What are the key properties of 1-(2-bromoethyl)pyrazole?
1-(2-bromoethyl)pyrazole has a molecular weight of 175.03 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)pyrazole is sourced from PubChem (CID 642215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).