5-bromo-1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one

C11H9BrF3N3O — CID 127267059

IUPAC5-bromo-1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
SMILESCn1ccc(Cn2cc(Br)c(C(F)(F)F)cc2=O)n1
InChIInChI=1S/C11H9BrF3N3O/c1-17-3-2-7(16-17)5-18-6-9(12)8(4-10(18)19)11(13,14)15/h2-4,6H,5H2,1H3
InChIKeyZPEUXVPSBULCQH-UHFFFAOYSA-N
MW336.11 g/mol
LogP2.41
Rot. Bonds2

About 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one

5-bromo-1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one (PubChem CID 127267059) has the molecular formula C11H9BrF3N3O and a molecular weight of 336.11 g/mol. Its IUPAC name is 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
PubChem CID127267059
Molecular FormulaC11H9BrF3N3O
Molecular Weight336.11 g/mol
Exact Mass334.99
IUPAC Name5-bromo-1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
SMILESCn1ccc(Cn2cc(Br)c(C(F)(F)F)cc2=O)n1
InChIInChI=1S/C11H9BrF3N3O/c1-17-3-2-7(16-17)5-18-6-9(12)8(4-10(18)19)11(13,14)15/h2-4,6H,5H2,1H3
InChIKeyZPEUXVPSBULCQH-UHFFFAOYSA-N
XLogP2.41
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-2-oxo-N-{2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1,2-dihydropyridine-3-carboxamide
CID 71808010
2-[(1-Propan-2-ylpyrazol-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one
CID 99819149
5-Bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile
CID 136531466
1-(2-Methylpropyl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]piperazin-2-one
CID 137992391
N,N-dimethyl-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 53515251
1-(Difluoromethyl)-5-(3-methylpyrazol-1-yl)pyridin-2-one
CID 90247301
N,N-diethyl-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 2780405
N-[(2-ethylpyrazol-3-yl)methyl]-2,2,2-trifluoroacetamide
CID 19294603
2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]acetamide
CID 19330841
N-[(1-ethylpyrazol-3-yl)methyl]-2,2,2-trifluoroacetamide
CID 19331103
N-[(1-ethylpyrazol-3-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 19449907
N-[(1-ethylpyrazol-3-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
CID 19449908

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one (CID 127267059) is 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one is Cn1ccc(Cn2cc(Br)c(C(F)(F)F)cc2=O)n1.
What is the InChIKey of 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is ZPEUXVPSBULCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O/c1-17-3-2-7(16-17)5-18-6-9(12)8(4-10(18)19)11(13,14)15/h2-4,6H,5H2,1H3.
What are the key properties of 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one?
5-bromo-1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 336.11 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 127267059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).