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

C11H11BrF3N3O — CID 106222606

IUPAC4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESC#CCCCNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H11BrF3N3O/c1-2-3-4-5-16-8-6-17-18(7-11(13,14)15)10(19)9(8)12/h1,6,16H,3-5,7H2
InChIKeyRHFSKPBXTBOJET-UHFFFAOYSA-N
MW338.13 g/mol
LogP2.39
Rot. Bonds5

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

4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 106222606) has the molecular formula C11H11BrF3N3O and a molecular weight of 338.13 g/mol. Its IUPAC name is 4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID106222606
Molecular FormulaC11H11BrF3N3O
Molecular Weight338.13 g/mol
Exact Mass337.00
IUPAC Name4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESC#CCCCNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H11BrF3N3O/c1-2-3-4-5-16-8-6-17-18(7-11(13,14)15)10(19)9(8)12/h1,6,16H,3-5,7H2
InChIKeyRHFSKPBXTBOJET-UHFFFAOYSA-N
XLogP2.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107850388
4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442609
4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one
CID 106214519
5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438427
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide
CID 106337788
N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide
CID 114433499
4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114437286
4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442281
5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432047
ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate
CID 114436684
4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one
CID 115625317
4-chloro-5-(prop-2-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436888

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 106222606) is 4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is C#CCCCNc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is RHFSKPBXTBOJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3N3O/c1-2-3-4-5-16-8-6-17-18(7-11(13,14)15)10(19)9(8)12/h1,6,16H,3-5,7H2.
What are the key properties of 4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 338.13 g/mol, XLogP of 2.39, 5 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-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 106222606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).