2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C13H10BrF3N2O2 — CID 1270776

IUPAC2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1C(=O)COc1ccccc1Br
InChIInChI=1S/C13H10BrF3N2O2/c1-8-6-11(13(15,16)17)18-19(8)12(20)7-21-10-5-3-2-4-9(10)14/h2-6H,7H2,1H3
InChIKeyCORPPDXUQANTKC-UHFFFAOYSA-N
MW363.13 g/mol
LogP3.69
Rot. Bonds3

About 2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 1270776) has the molecular formula C13H10BrF3N2O2 and a molecular weight of 363.13 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID1270776
Molecular FormulaC13H10BrF3N2O2
Molecular Weight363.13 g/mol
Exact Mass361.99
IUPAC Name2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1C(=O)COc1ccccc1Br
InChIInChI=1S/C13H10BrF3N2O2/c1-8-6-11(13(15,16)17)18-19(8)12(20)7-21-10-5-3-2-4-9(10)14/h2-6H,7H2,1H3
InChIKeyCORPPDXUQANTKC-UHFFFAOYSA-N
XLogP3.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.13
LogP ≤ 53.69
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
2-(2-bromo-4-fluorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9354025
N'-[2-(2-bromo-4-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide
CID 4800140
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
2-(2-Bromophenoxy)-1-[3,5-dimethyl-4-(phenylsulfanyl)-1H-pyrazol-1-YL]ethan-1-one
CID 1184198
Ethanone, 2-(2-fluorophenoxy)-1-(3,5-dimethyl-1-pyrazolyl)-
CID 573326
1-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-phenoxyethanone
CID 667849
1-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(2-methoxyphenoxy)ethanone
CID 675703
1-(3,5-Dimethyl-1H-pyrazol-1-YL)-2-(4-fluorophenoxy)ethan-1-one
CID 751343
4-[(4-bromophenyl)sulfanyl]-1-[(4-fluorophenoxy)acetyl]-3,5-dimethyl-1H-pyrazole
CID 1186177

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 1270776) is 2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1C(=O)COc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is CORPPDXUQANTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O2/c1-8-6-11(13(15,16)17)18-19(8)12(20)7-21-10-5-3-2-4-9(10)14/h2-6H,7H2,1H3.
What are the key properties of 2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 363.13 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 1270776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).