1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone

C13H13BrN2O2 — CID 62728540

IUPAC1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(CCOc2cccc(Br)c2)c1
InChIInChI=1S/C13H13BrN2O2/c1-10(17)11-8-15-16(9-11)5-6-18-13-4-2-3-12(14)7-13/h2-4,7-9H,5-6H2,1H3
InChIKeyKRMOIJGRKCWBMJ-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.93
Rot. Bonds5

About 1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone

1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone (PubChem CID 62728540) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone
PubChem CID62728540
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(CCOc2cccc(Br)c2)c1
InChIInChI=1S/C13H13BrN2O2/c1-10(17)11-8-15-16(9-11)5-6-18-13-4-2-3-12(14)7-13/h2-4,7-9H,5-6H2,1H3
InChIKeyKRMOIJGRKCWBMJ-UHFFFAOYSA-N
XLogP2.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-bromophenoxy)ethyl]pyrazol-4-ol
CID 116799367
N-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine
CID 55110916
ethyl 1-[2-(3-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81499102
1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one
CID 62728210
1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
CID 43151006
1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione
CID 59772725
4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid
CID 107344238
1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
CID 122240899
2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane
CID 91468658
1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62579974
3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile
CID 54909741
1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one
CID 79547047

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone (CID 62728540) is 1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone is CC(=O)c1cnn(CCOc2cccc(Br)c2)c1.
What is the InChIKey of 1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone?
The InChIKey is KRMOIJGRKCWBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-10(17)11-8-15-16(9-11)5-6-18-13-4-2-3-12(14)7-13/h2-4,7-9H,5-6H2,1H3.
What are the key properties of 1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone?
1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone has a molecular weight of 309.16 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 62728540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).