4-(2-bromoethyl)-1-methylpyrazole

C6H9BrN2 — CID 54593836

IUPAC4-(2-bromoethyl)-1-methylpyrazole
SMILESCn1cc(CCBr)cn1
InChIInChI=1S/C6H9BrN2/c1-9-5-6(2-3-7)4-8-9/h4-5H,2-3H2,1H3
InChIKeyOCDRKUKNEBBPJH-UHFFFAOYSA-N
MW189.06 g/mol
LogP1.36
Rot. Bonds2

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

4-(2-bromoethyl)-1-methylpyrazole (PubChem CID 54593836) has the molecular formula C6H9BrN2 and a molecular weight of 189.06 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-methylpyrazole
PubChem CID54593836
Molecular FormulaC6H9BrN2
Molecular Weight189.06 g/mol
Exact Mass187.99
IUPAC Name4-(2-bromoethyl)-1-methylpyrazole
SMILESCn1cc(CCBr)cn1
InChIInChI=1S/C6H9BrN2/c1-9-5-6(2-3-7)4-8-9/h4-5H,2-3H2,1H3
InChIKeyOCDRKUKNEBBPJH-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 4-(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

Related Compounds

2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
1-methyl-4-propylpyrazole;propane
CID 155742221
ethane;4-ethyl-1-methylpyrazole
CID 143829284
6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine
CID 107844230
3-(1-methylpyrazol-4-yl)propan-1-amine
CID 47003365
4-(2-isocyanoethyl)-1-methylpyrazole
CID 83478886
4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole
CID 66050049
4-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine
CID 103015270
3-methyl-5-(1-methylpyrazol-4-yl)pentan-2-one
CID 103004218
4-(3-bromo-3-cyclopropylpropyl)-1-methylpyrazole
CID 63358314
dideuterio-(1-methylpyrazol-4-yl)methanol
CID 170523002
4-(2-bromoethyl)-1-(oxan-4-yl)pyrazole
CID 164658352

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-methylpyrazole?
The IUPAC name of 4-(2-bromoethyl)-1-methylpyrazole (CID 54593836) is 4-(2-bromoethyl)-1-methylpyrazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-methylpyrazole?
The canonical SMILES for 4-(2-bromoethyl)-1-methylpyrazole is Cn1cc(CCBr)cn1.
What is the InChIKey of 4-(2-bromoethyl)-1-methylpyrazole?
The InChIKey is OCDRKUKNEBBPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2/c1-9-5-6(2-3-7)4-8-9/h4-5H,2-3H2,1H3.
What are the key properties of 4-(2-bromoethyl)-1-methylpyrazole?
4-(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 4-(2-bromoethyl)-1-methylpyrazole is sourced from PubChem (CID 54593836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).