1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone

C7H9BrN2O — CID 57354855

IUPAC1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCC(=O)n1nc(C)c(Br)c1C
InChIInChI=1S/C7H9BrN2O/c1-4-7(8)5(2)10(9-4)6(3)11/h1-3H3
InChIKeyFPBLPHXHNYAHLD-UHFFFAOYSA-N
MW217.07 g/mol
LogP1.92
Rot. Bonds

About 1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone

1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 57354855) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID57354855
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCC(=O)n1nc(C)c(Br)c1C
InChIInChI=1S/C7H9BrN2O/c1-4-7(8)5(2)10(9-4)6(3)11/h1-3H3
InChIKeyFPBLPHXHNYAHLD-UHFFFAOYSA-N
XLogP1.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone (CID 57354855) is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone is CC(=O)n1nc(C)c(Br)c1C.
What is the InChIKey of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is FPBLPHXHNYAHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O/c1-4-7(8)5(2)10(9-4)6(3)11/h1-3H3.
What are the key properties of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone?
1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 217.07 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 57354855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).