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

C12H11BrF3N3O — CID 81319281

IUPAC1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESCc1nn(C)c(Cn2c(C(F)(F)F)cccc2=O)c1Br
InChIInChI=1S/C12H11BrF3N3O/c1-7-11(13)8(18(2)17-7)6-19-9(12(14,15)16)4-3-5-10(19)20/h3-5H,6H2,1-2H3
InChIKeyXELVHSNCULMIGM-UHFFFAOYSA-N
MW350.14 g/mol
LogP2.72
Rot. Bonds2

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

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81319281) has the molecular formula C12H11BrF3N3O and a molecular weight of 350.14 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81319281
Molecular FormulaC12H11BrF3N3O
Molecular Weight350.14 g/mol
Exact Mass349.00
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESCc1nn(C)c(Cn2c(C(F)(F)F)cccc2=O)c1Br
InChIInChI=1S/C12H11BrF3N3O/c1-7-11(13)8(18(2)17-7)6-19-9(12(14,15)16)4-3-5-10(19)20/h3-5H,6H2,1-2H3
InChIKeyXELVHSNCULMIGM-UHFFFAOYSA-N
XLogP2.72
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one (CID 81319281) is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one is Cc1nn(C)c(Cn2c(C(F)(F)F)cccc2=O)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is XELVHSNCULMIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3O/c1-7-11(13)8(18(2)17-7)6-19-9(12(14,15)16)4-3-5-10(19)20/h3-5H,6H2,1-2H3.
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one?
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 350.14 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81319281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).