2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone

C15H17BrN2O2 — CID 833448

IUPAC2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCCc1ccc(OCC(=O)n2nc(C)cc2C)c(Br)c1
InChIInChI=1S/C15H17BrN2O2/c1-4-12-5-6-14(13(16)8-12)20-9-15(19)18-11(3)7-10(2)17-18/h5-8H,4,9H2,1-3H3
InChIKeyBGLLJXJXOOCHRX-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.54
Rot. Bonds4

About 2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone

2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 833448) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID833448
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCCc1ccc(OCC(=O)n2nc(C)cc2C)c(Br)c1
InChIInChI=1S/C15H17BrN2O2/c1-4-12-5-6-14(13(16)8-12)20-9-15(19)18-11(3)7-10(2)17-18/h5-8H,4,9H2,1-3H3
InChIKeyBGLLJXJXOOCHRX-UHFFFAOYSA-N
XLogP3.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethylpyrazol-1-yl)-2-(4-ethylphenoxy)ethanone
CID 2180897
1-(3,5-dimethylpyrazol-1-yl)-2-(2-methoxyphenoxy)ethanone
CID 675703
2-(2-bromo-4-ethylphenoxy)-N,N-dimethylacetamide
CID 894150
1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 54793766
2-(2-bromo-4-ethylphenoxy)acetohydrazide
CID 965908
2-(2-bromo-4-ethylphenoxy)-N-tert-butylacetamide
CID 833491
2-(2-bromo-4-ethylphenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 988892
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-(2-bromo-4-ethylphenoxy)acetohydrazide
CID 3343767
2-(2-bromo-4-ethylphenoxy)-N'-[2-(2,6-dimethylphenoxy)acetyl]acetohydrazide
CID 4504195
2-(2,4-dibromophenoxy)-1-(3-methylpyrazol-1-yl)ethanone
CID 4133152
2-(2-bromo-4-ethylphenoxy)-N-[1-(4-methylphenyl)propyl]acetamide
CID 46764494
2-(2-bromo-4-ethylphenoxy)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 30393490

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone (CID 833448) is 2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone is CCc1ccc(OCC(=O)n2nc(C)cc2C)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is BGLLJXJXOOCHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-4-12-5-6-14(13(16)8-12)20-9-15(19)18-11(3)7-10(2)17-18/h5-8H,4,9H2,1-3H3.
What are the key properties of 2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 337.22 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 833448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).