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

C13H13BrN2O2 — CID 675602

IUPAC2-(4-bromophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(C(=O)COc2ccc(Br)cc2)n1
InChIInChI=1S/C13H13BrN2O2/c1-9-7-10(2)16(15-9)13(17)8-18-12-5-3-11(14)4-6-12/h3-7H,8H2,1-2H3
InChIKeyVBJUOYHVGKACGQ-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.98
Rot. Bonds3

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

2-(4-bromophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 675602) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID675602
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2-(4-bromophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(C(=O)COc2ccc(Br)cc2)n1
InChIInChI=1S/C13H13BrN2O2/c1-9-7-10(2)16(15-9)13(17)8-18-12-5-3-11(14)4-6-12/h3-7H,8H2,1-2H3
InChIKeyVBJUOYHVGKACGQ-UHFFFAOYSA-N
XLogP2.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-1H-pyrazole
CID 974482
N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide
CID 4792233
1-(3,5-Dimethylpyrazol-1-yl)-2-(2-methylphenoxy)ethanone
CID 730205
2-(2-bromo-4-fluorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9354025
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl)-2-phenoxyacetamide
CID 661935
2-(2-Bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazolyl]ethan-1-one
CID 1270776
1-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-(4-methylphenoxy)ethan-1-one
CID 755798
1-[(2-bromo-4-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrazole
CID 730003
1-[(2-bromophenoxy)acetyl]-3,5-dimethyl-4-(phenylthio)-1H-pyrazole
CID 1184198
2-(2-methoxyphenoxy)-1-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethanone
CID 17170096
2-(4-methoxyphenoxy)-1-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethanone
CID 17620564
2-(4-bromophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide
CID 27678012

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone (CID 675602) is 2-(4-bromophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(C(=O)COc2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is VBJUOYHVGKACGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-9-7-10(2)16(15-9)13(17)8-18-12-5-3-11(14)4-6-12/h3-7H,8H2,1-2H3.
What are the key properties of 2-(4-bromophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
2-(4-bromophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 309.16 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 675602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).