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

C7H10Br2N2O — CID 54592745

IUPAC2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone;hydrobromide
SMILESBr.Cc1nn(C)cc1C(=O)CBr
InChIInChI=1S/C7H9BrN2O.BrH/c1-5-6(7(11)3-8)4-10(2)9-5;/h4H,3H2,1-2H3;1H
InChIKeyMORURTNWJHRRPQ-UHFFFAOYSA-N
MW297.98 g/mol
LogP1.88
Rot. Bonds2

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

2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone;hydrobromide (PubChem CID 54592745) has the molecular formula C7H10Br2N2O and a molecular weight of 297.98 g/mol. Its IUPAC name is 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone;hydrobromide
PubChem CID54592745
Molecular FormulaC7H10Br2N2O
Molecular Weight297.98 g/mol
Exact Mass295.92
IUPAC Name2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone;hydrobromide
SMILESBr.Cc1nn(C)cc1C(=O)CBr
InChIInChI=1S/C7H9BrN2O.BrH/c1-5-6(7(11)3-8)4-10(2)9-5;/h4H,3H2,1-2H3;1H
InChIKeyMORURTNWJHRRPQ-UHFFFAOYSA-N
XLogP1.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.98
LogP ≤ 51.88
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;hydrobromide?
The IUPAC name of 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone;hydrobromide (CID 54592745) is 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone;hydrobromide.
What is the SMILES notation for 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone;hydrobromide?
The canonical SMILES for 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone;hydrobromide is Br.Cc1nn(C)cc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone;hydrobromide?
The InChIKey is MORURTNWJHRRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O.BrH/c1-5-6(7(11)3-8)4-10(2)9-5;/h4H,3H2,1-2H3;1H.
What are the key properties of 2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone;hydrobromide?
2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone;hydrobromide has a molecular weight of 297.98 g/mol, XLogP of 1.88, 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;hydrobromide is sourced from PubChem (CID 54592745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).