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

C13H12BrFN2O — CID 105090170

IUPAC2-(2-bromo-5-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone
SMILESCc1c(C(=O)Cc2cc(F)ccc2Br)cnn1C
InChIInChI=1S/C13H12BrFN2O/c1-8-11(7-16-17(8)2)13(18)6-9-5-10(15)3-4-12(9)14/h3-5,7H,6H2,1-2H3
InChIKeyLLCCBSCHMVYVFJ-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.06
Rot. Bonds3

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

2-(2-bromo-5-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone (PubChem CID 105090170) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone
PubChem CID105090170
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name2-(2-bromo-5-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone
SMILESCc1c(C(=O)Cc2cc(F)ccc2Br)cnn1C
InChIInChI=1S/C13H12BrFN2O/c1-8-11(7-16-17(8)2)13(18)6-9-5-10(15)3-4-12(9)14/h3-5,7H,6H2,1-2H3
InChIKeyLLCCBSCHMVYVFJ-UHFFFAOYSA-N
XLogP3.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-2-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone
CID 105135709
1-(2-bromo-5-fluorophenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376889
1-(2-bromo-4-fluorophenyl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 114968179
2-(2-bromo-5-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethanone
CID 65195468
2-(2-bromo-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)ethanone
CID 105090063
2-(2,5-dichlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone
CID 105102608
1-(2-bromo-5-methylphenyl)-2-(2,5-difluorophenyl)ethanone
CID 114964013
1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 114329547
2-(2-bromo-5-fluorophenyl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 105090104
2-(2-bromo-5-fluorophenyl)-1-(4-methyl-2-pyridinyl)ethanone
CID 63840218
2-(3-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone
CID 105078195
2-(2-bromo-5-fluorophenyl)-1-(2,4-dimethoxyphenyl)ethanone
CID 114968175

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone (CID 105090170) is 2-(2-bromo-5-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone is Cc1c(C(=O)Cc2cc(F)ccc2Br)cnn1C.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone?
The InChIKey is LLCCBSCHMVYVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-8-11(7-16-17(8)2)13(18)6-9-5-10(15)3-4-12(9)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-(2-bromo-5-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone?
2-(2-bromo-5-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone has a molecular weight of 311.15 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 105090170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).