1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one

C13H13BrF3N3O — CID 81310041

IUPAC1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESCCn1nc(C)c(Br)c1Cn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C13H13BrF3N3O/c1-3-20-9(12(14)8(2)18-20)7-19-10(13(15,16)17)5-4-6-11(19)21/h4-6H,3,7H2,1-2H3
InChIKeyUOWDEZVJFAWZES-UHFFFAOYSA-N
MW364.17 g/mol
LogP3.20
Rot. Bonds3

About 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one

1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81310041) has the molecular formula C13H13BrF3N3O and a molecular weight of 364.17 g/mol. Its IUPAC name is 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81310041
Molecular FormulaC13H13BrF3N3O
Molecular Weight364.17 g/mol
Exact Mass363.02
IUPAC Name1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESCCn1nc(C)c(Br)c1Cn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C13H13BrF3N3O/c1-3-20-9(12(14)8(2)18-20)7-19-10(13(15,16)17)5-4-6-11(19)21/h4-6H,3,7H2,1-2H3
InChIKeyUOWDEZVJFAWZES-UHFFFAOYSA-N
XLogP3.20
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319537
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroindole
CID 82792004
1-(2-oxobutyl)-6-(trifluoromethyl)pyridin-2-one
CID 81319664
2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
CID 107598752
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one
CID 103218474
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylindole
CID 116620195
4-bromo-5-[(3,5-dibromopyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole
CID 114692746
1-[[2-(ethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81310127
1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319879
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886079
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-propylpiperazine-2,5-dione
CID 79936252
1-[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 115952144

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one (CID 81310041) is 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one is CCn1nc(C)c(Br)c1Cn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is UOWDEZVJFAWZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O/c1-3-20-9(12(14)8(2)18-20)7-19-10(13(15,16)17)5-4-6-11(19)21/h4-6H,3,7H2,1-2H3.
What are the key properties of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one?
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 364.17 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81310041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).