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

C13H11BrClFN2O — CID 66424220

IUPAC1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
SMILESCc1nn(C)c(CC(=O)c2cc(F)cc(Br)c2)c1Cl
InChIInChI=1S/C13H11BrClFN2O/c1-7-13(15)11(18(2)17-7)6-12(19)8-3-9(14)5-10(16)4-8/h3-5H,6H2,1-2H3
InChIKeyWDFDGTMHJRANOI-UHFFFAOYSA-N
MW345.60 g/mol
LogP3.71
Rot. Bonds3

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

1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone (PubChem CID 66424220) has the molecular formula C13H11BrClFN2O and a molecular weight of 345.60 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
PubChem CID66424220
Molecular FormulaC13H11BrClFN2O
Molecular Weight345.60 g/mol
Exact Mass343.97
IUPAC Name1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
SMILESCc1nn(C)c(CC(=O)c2cc(F)cc(Br)c2)c1Cl
InChIInChI=1S/C13H11BrClFN2O/c1-7-13(15)11(18(2)17-7)6-12(19)8-3-9(14)5-10(16)4-8/h3-5H,6H2,1-2H3
InChIKeyWDFDGTMHJRANOI-UHFFFAOYSA-N
XLogP3.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.60
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 105108598
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-fluoro-2-methylphenyl)ethanone
CID 81273633
5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole
CID 81331692
1-(3-bromo-5-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82869123
1-(4-bromo-2,6-difluorophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 114980619
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methoxy-4-methylphenyl)ethanone
CID 114979303
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[3-(difluoromethoxy)phenyl]ethanone
CID 114979204
1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone
CID 114982154
1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 114979201
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone
CID 114979194
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
CID 107976985
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-propan-2-yloxyphenyl)ethanone
CID 114979332

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone (CID 66424220) is 1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone is Cc1nn(C)c(CC(=O)c2cc(F)cc(Br)c2)c1Cl.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone?
The InChIKey is WDFDGTMHJRANOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFN2O/c1-7-13(15)11(18(2)17-7)6-12(19)8-3-9(14)5-10(16)4-8/h3-5H,6H2,1-2H3.
What are the key properties of 1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone?
1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone has a molecular weight of 345.60 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone is sourced from PubChem (CID 66424220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).