2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone

C8H11BrN2O — CID 146407940

IUPAC2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(C(=O)CBr)n1
InChIInChI=1S/C8H11BrN2O/c1-6(2)11-4-3-7(10-11)8(12)5-9/h3-4,6H,5H2,1-2H3
InChIKeyYCPWLOPHTROZOE-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.04
Rot. Bonds3

About 2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone

2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone (PubChem CID 146407940) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone
PubChem CID146407940
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(C(=O)CBr)n1
InChIInChI=1S/C8H11BrN2O/c1-6(2)11-4-3-7(10-11)8(12)5-9/h3-4,6H,5H2,1-2H3
InChIKeyYCPWLOPHTROZOE-UHFFFAOYSA-N
XLogP2.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone 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 2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone (CID 146407940) is 2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone is CC(C)n1ccc(C(=O)CBr)n1.
What is the InChIKey of 2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is YCPWLOPHTROZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c1-6(2)11-4-3-7(10-11)8(12)5-9/h3-4,6H,5H2,1-2H3.
What are the key properties of 2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone?
2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 231.09 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 146407940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).