2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone

C15H17BrN2O2 — CID 105083638

IUPAC2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCOc1ccc(Br)cc1CC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C15H17BrN2O2/c1-9-15(10(2)18(3)17-9)13(19)8-11-7-12(16)5-6-14(11)20-4/h5-7H,8H2,1-4H3
InChIKeyIORCQENSWFRYIN-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.23
Rot. Bonds4

About 2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone

2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 105083638) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID105083638
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCOc1ccc(Br)cc1CC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C15H17BrN2O2/c1-9-15(10(2)18(3)17-9)13(19)8-11-7-12(16)5-6-14(11)20-4/h5-7H,8H2,1-4H3
InChIKeyIORCQENSWFRYIN-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-fluoro-2-methylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105376837
2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105092525
2-(5-bromo-2-methoxyphenyl)-1-(2,4-dimethylphenyl)ethanone
CID 114964594
2-(5-bromo-2-methoxyphenyl)-1-(4-bromo-3-methylphenyl)ethanone
CID 114964515
1-(2-amino-4-bromophenyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116591939
2-(5-bromo-2-methoxyphenyl)-1-(2,5-dimethylfuran-3-yl)ethanone
CID 114964598
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567639
propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
CID 82550039
2-(5-bromo-2-methoxyphenyl)-1-(2-chlorophenyl)ethanone
CID 62098415
1-(5-bromofuran-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 114964535
N-(3,4-dimethoxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 36763541
3-(4-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 115580267

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 105083638) is 2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone is COc1ccc(Br)cc1CC(=O)c1c(C)nn(C)c1C.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is IORCQENSWFRYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-9-15(10(2)18(3)17-9)13(19)8-11-7-12(16)5-6-14(11)20-4/h5-7H,8H2,1-4H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone?
2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 337.22 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 105083638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).