1-(4-bromopyrazol-1-yl)-2-phenoxyethanone

C11H9BrN2O2 — CID 728301

IUPAC1-(4-bromopyrazol-1-yl)-2-phenoxyethanone
SMILESO=C(COc1ccccc1)n1cc(Br)cn1
InChIInChI=1S/C11H9BrN2O2/c12-9-6-13-14(7-9)11(15)8-16-10-4-2-1-3-5-10/h1-7H,8H2
InChIKeyLHUFCAOMKKAWJG-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.36
Rot. Bonds3

About 1-(4-bromopyrazol-1-yl)-2-phenoxyethanone

1-(4-bromopyrazol-1-yl)-2-phenoxyethanone (PubChem CID 728301) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 1-(4-bromopyrazol-1-yl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(4-bromopyrazol-1-yl)-2-phenoxyethanone
PubChem CID728301
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name1-(4-bromopyrazol-1-yl)-2-phenoxyethanone
SMILESO=C(COc1ccccc1)n1cc(Br)cn1
InChIInChI=1S/C11H9BrN2O2/c12-9-6-13-14(7-9)11(15)8-16-10-4-2-1-3-5-10/h1-7H,8H2
InChIKeyLHUFCAOMKKAWJG-UHFFFAOYSA-N
XLogP2.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(4-bromophenoxy)-N-(1-pyrazol-1-ylpropan-2-yl)acetamide
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2-[3-[(4-Bromopyrazol-1-yl)methyl]phenoxy]acetamide
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1-(4-(2-(1H-pyrazol-1-yl)ethyl)piperazin-1-yl)-2-(2-fluorophenoxy)ethanone
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1-(4-((1H-pyrazol-1-yl)methyl)piperidin-1-yl)-2-phenoxyethanone
CID 52906658
1-(4-(2-(1H-pyrazol-1-yl)ethyl)-1,4-diazepan-1-yl)-2-(4-ethoxyphenoxy)ethanone hydrochloride
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2-phenoxy-N-[4-(1H-pyrazol-1-yl)cyclohexyl]acetamide
CID 126851732
2-(1-methylpyrazol-4-yl)oxy-1-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]ethanone
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2-(3,4-difluorophenoxy)-1-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanone
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1-(4-Bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromopyrazol-1-yl)-2-phenoxyethanone?
The IUPAC name of 1-(4-bromopyrazol-1-yl)-2-phenoxyethanone (CID 728301) is 1-(4-bromopyrazol-1-yl)-2-phenoxyethanone.
What is the SMILES notation for 1-(4-bromopyrazol-1-yl)-2-phenoxyethanone?
The canonical SMILES for 1-(4-bromopyrazol-1-yl)-2-phenoxyethanone is O=C(COc1ccccc1)n1cc(Br)cn1.
What is the InChIKey of 1-(4-bromopyrazol-1-yl)-2-phenoxyethanone?
The InChIKey is LHUFCAOMKKAWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c12-9-6-13-14(7-9)11(15)8-16-10-4-2-1-3-5-10/h1-7H,8H2.
What are the key properties of 1-(4-bromopyrazol-1-yl)-2-phenoxyethanone?
1-(4-bromopyrazol-1-yl)-2-phenoxyethanone has a molecular weight of 281.11 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromopyrazol-1-yl)-2-phenoxyethanone is sourced from PubChem (CID 728301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).