1-(4-bromo-1-methylpyrazol-5-yl)ethanone

C6H7BrN2O — CID 7017423

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)ethanone
SMILESCC(=O)c1c(Br)cnn1C
InChIInChI=1S/C6H7BrN2O/c1-4(10)6-5(7)3-8-9(6)2/h3H,1-2H3
InChIKeyDSOXXTVBGWJNLF-UHFFFAOYSA-N
MW203.04 g/mol
LogP1.39
Rot. Bonds1

About 1-(4-bromo-1-methylpyrazol-5-yl)ethanone

1-(4-bromo-1-methylpyrazol-5-yl)ethanone (PubChem CID 7017423) has the molecular formula C6H7BrN2O and a molecular weight of 203.04 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)ethanone
PubChem CID7017423
Molecular FormulaC6H7BrN2O
Molecular Weight203.04 g/mol
Exact Mass201.97
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)ethanone
SMILESCC(=O)c1c(Br)cnn1C
InChIInChI=1S/C6H7BrN2O/c1-4(10)6-5(7)3-8-9(6)2/h3H,1-2H3
InChIKeyDSOXXTVBGWJNLF-UHFFFAOYSA-N
XLogP1.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.04
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)ethanone (CID 7017423) is 1-(4-bromo-1-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)ethanone is CC(=O)c1c(Br)cnn1C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)ethanone?
The InChIKey is DSOXXTVBGWJNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O/c1-4(10)6-5(7)3-8-9(6)2/h3H,1-2H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)ethanone?
1-(4-bromo-1-methylpyrazol-5-yl)ethanone has a molecular weight of 203.04 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 7017423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).