2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone

C12H11BrFN3O — CID 79721702

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone
SMILESCc1nn(C)c(CC(=O)c2ccc(F)cn2)c1Br
InChIInChI=1S/C12H11BrFN3O/c1-7-12(13)10(17(2)16-7)5-11(18)9-4-3-8(14)6-15-9/h3-4,6H,5H2,1-2H3
InChIKeyGCJOMHPTVHSNGV-UHFFFAOYSA-N
MW312.14 g/mol
LogP2.45
Rot. Bonds3

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone (PubChem CID 79721702) has the molecular formula C12H11BrFN3O and a molecular weight of 312.14 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone
PubChem CID79721702
Molecular FormulaC12H11BrFN3O
Molecular Weight312.14 g/mol
Exact Mass311.01
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone
SMILESCc1nn(C)c(CC(=O)c2ccc(F)cn2)c1Br
InChIInChI=1S/C12H11BrFN3O/c1-7-12(13)10(17(2)16-7)5-11(18)9-4-3-8(14)6-15-9/h3-4,6H,5H2,1-2H3
InChIKeyGCJOMHPTVHSNGV-UHFFFAOYSA-N
XLogP2.45
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone
CID 114982154
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone
CID 105110721
1-(5-amino-2-pyridinyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116605319
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methylfuran-2-yl)ethanone
CID 114982037
1-(5-fluoro-2-pyridinyl)-2-(1-methylindazol-3-yl)ethanone
CID 79722368
1-(5-fluoro-2-pyridinyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 79722512
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-1,3-dimethylpyrazol-5-yl)-1-pyrazolo[1,5-a]pyridin-3-ylethanone
CID 103124830
2-(2,6-difluorophenyl)-1-(5-fluoro-2-pyridinyl)ethanone
CID 114931398
1-(5-fluoro-2-pyridinyl)but-3-yn-1-one
CID 79722226
1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione
CID 83120325

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone (CID 79721702) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone is Cc1nn(C)c(CC(=O)c2ccc(F)cn2)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone?
The InChIKey is GCJOMHPTVHSNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O/c1-7-12(13)10(17(2)16-7)5-11(18)9-4-3-8(14)6-15-9/h3-4,6H,5H2,1-2H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone has a molecular weight of 312.14 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 79721702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).