4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H11BrF3N3O — CID 114442281

IUPAC4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESC#CCC(C)Nc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H11BrF3N3O/c1-3-4-7(2)17-8-5-16-18(6-11(13,14)15)10(19)9(8)12/h1,5,7,17H,4,6H2,2H3
InChIKeyHZICGAQZBQMBPZ-UHFFFAOYSA-N
MW338.13 g/mol
LogP2.39
Rot. Bonds4

About 4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114442281) has the molecular formula C11H11BrF3N3O and a molecular weight of 338.13 g/mol. Its IUPAC name is 4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114442281
Molecular FormulaC11H11BrF3N3O
Molecular Weight338.13 g/mol
Exact Mass337.00
IUPAC Name4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESC#CCC(C)Nc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H11BrF3N3O/c1-3-4-7(2)17-8-5-16-18(6-11(13,14)15)10(19)9(8)12/h1,5,7,17H,4,6H2,2H3
InChIKeyHZICGAQZBQMBPZ-UHFFFAOYSA-N
XLogP2.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.13
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one
CID 115658848
4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431978
4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439191
4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106222606
4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435685
4-bromo-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114433376
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440975
4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438767
4-chloro-5-(prop-2-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436888
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-2-methylpropanamide
CID 114434933
4-chloro-5-(1-methylsulfanylpropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442151
4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107866033

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114442281) is 4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is C#CCC(C)Nc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is HZICGAQZBQMBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3N3O/c1-3-4-7(2)17-8-5-16-18(6-11(13,14)15)10(19)9(8)12/h1,5,7,17H,4,6H2,2H3.
What are the key properties of 4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 338.13 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114442281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).