2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone

C7H9BrN2O — CID 12791875

IUPAC2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(C(=O)CBr)n1
InChIInChI=1S/C7H9BrN2O/c1-5-3-6(2)10(9-5)7(11)4-8/h3H,4H2,1-2H3
InChIKeyIUWPRQGEQIIFCG-UHFFFAOYSA-N
MW217.07 g/mol
LogP1.54
Rot. Bonds1

About 2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone

2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 12791875) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is 2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID12791875
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(C(=O)CBr)n1
InChIInChI=1S/C7H9BrN2O/c1-5-3-6(2)10(9-5)7(11)4-8/h3H,4H2,1-2H3
InChIKeyIUWPRQGEQIIFCG-UHFFFAOYSA-N
XLogP1.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(3,5-dimethylpyrazol-1-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-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone (CID 12791875) is 2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(C(=O)CBr)n1.
What is the InChIKey of 2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is IUWPRQGEQIIFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O/c1-5-3-6(2)10(9-5)7(11)4-8/h3H,4H2,1-2H3.
What are the key properties of 2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone?
2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 217.07 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 12791875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).