4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one

C12H17BrF3N3O — CID 114440849

IUPAC4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one
SMILESCC(C)n1ncc(NCCCCC(F)(F)F)c(Br)c1=O
InChIInChI=1S/C12H17BrF3N3O/c1-8(2)19-11(20)10(13)9(7-18-19)17-6-4-3-5-12(14,15)16/h7-8,17H,3-6H2,1-2H3
InChIKeyWZUGIXPWRGESDV-UHFFFAOYSA-N
MW356.19 g/mol
LogP3.73
Rot. Bonds6

About 4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one

4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one (PubChem CID 114440849) has the molecular formula C12H17BrF3N3O and a molecular weight of 356.19 g/mol. Its IUPAC name is 4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one
PubChem CID114440849
Molecular FormulaC12H17BrF3N3O
Molecular Weight356.19 g/mol
Exact Mass355.05
IUPAC Name4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one
SMILESCC(C)n1ncc(NCCCCC(F)(F)F)c(Br)c1=O
InChIInChI=1S/C12H17BrF3N3O/c1-8(2)19-11(20)10(13)9(7-18-19)17-6-4-3-5-12(14,15)16/h7-8,17H,3-6H2,1-2H3
InChIKeyWZUGIXPWRGESDV-UHFFFAOYSA-N
XLogP3.73
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-(4-methoxybutylamino)-2-propan-2-ylpyridazin-3-one
CID 114436294
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438165
4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434481
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106177976
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
4-bromo-5-(3-morpholin-4-ylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114432947
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-5-[(2-ethyl-2-hydroxybutyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439279
4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114434164
4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one
CID 106419135

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one (CID 114440849) is 4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one is CC(C)n1ncc(NCCCCC(F)(F)F)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one?
The InChIKey is WZUGIXPWRGESDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3N3O/c1-8(2)19-11(20)10(13)9(7-18-19)17-6-4-3-5-12(14,15)16/h7-8,17H,3-6H2,1-2H3.
What are the key properties of 4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one?
4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one has a molecular weight of 356.19 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one is sourced from PubChem (CID 114440849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).