2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone

C7H9BrN2O — CID 52908252

IUPAC2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)cc1C(=O)CBr
InChIInChI=1S/C7H9BrN2O/c1-5-6(7(11)3-8)4-10(2)9-5/h4H,3H2,1-2H3
InChIKeyZWFRPARVZXQLOV-UHFFFAOYSA-N
MW217.07 g/mol
LogP1.31
Rot. Bonds2

About 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone

2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone (PubChem CID 52908252) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone
PubChem CID52908252
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)cc1C(=O)CBr
InChIInChI=1S/C7H9BrN2O/c1-5-6(7(11)3-8)4-10(2)9-5/h4H,3H2,1-2H3
InChIKeyZWFRPARVZXQLOV-UHFFFAOYSA-N
XLogP1.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone?
The IUPAC name of 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone (CID 52908252) is 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone is Cc1nn(C)cc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone?
The InChIKey is ZWFRPARVZXQLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O/c1-5-6(7(11)3-8)4-10(2)9-5/h4H,3H2,1-2H3.
What are the key properties of 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone?
2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone has a molecular weight of 217.07 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 52908252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).