1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone

C13H10Br2F2N2O — CID 114982154

IUPAC1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone
SMILESCc1nn(C)c(CC(=O)c2c(F)cc(Br)cc2F)c1Br
InChIInChI=1S/C13H10Br2F2N2O/c1-6-13(15)10(19(2)18-6)5-11(20)12-8(16)3-7(14)4-9(12)17/h3-4H,5H2,1-2H3
InChIKeyYTEJHSHCAKRZBP-UHFFFAOYSA-N
MW408.04 g/mol
LogP3.96
Rot. Bonds3

About 1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone

1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone (PubChem CID 114982154) has the molecular formula C13H10Br2F2N2O and a molecular weight of 408.04 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone
PubChem CID114982154
Molecular FormulaC13H10Br2F2N2O
Molecular Weight408.04 g/mol
Exact Mass405.91
IUPAC Name1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone
SMILESCc1nn(C)c(CC(=O)c2c(F)cc(Br)cc2F)c1Br
InChIInChI=1S/C13H10Br2F2N2O/c1-6-13(15)10(19(2)18-6)5-11(20)12-8(16)3-7(14)4-9(12)17/h3-4H,5H2,1-2H3
InChIKeyYTEJHSHCAKRZBP-UHFFFAOYSA-N
XLogP3.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.04
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone
CID 79721702
1-(4-bromo-2,6-difluorophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 114980619
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methylfuran-2-yl)ethanone
CID 114982037
4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole
CID 107098457
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone
CID 105110721
1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 66424220
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(difluoromethoxy)phenyl]ethanone
CID 114982046
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-methylindazol-3-yl)ethanone
CID 103124833
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,4-difluoro-5-methylphenyl)ethanone
CID 114980268
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
CID 107976985
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)ethanone
CID 114894290
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114982267

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone (CID 114982154) is 1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone is Cc1nn(C)c(CC(=O)c2c(F)cc(Br)cc2F)c1Br.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone?
The InChIKey is YTEJHSHCAKRZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2F2N2O/c1-6-13(15)10(19(2)18-6)5-11(20)12-8(16)3-7(14)4-9(12)17/h3-4H,5H2,1-2H3.
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone?
1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone has a molecular weight of 408.04 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone is sourced from PubChem (CID 114982154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).