4-chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one

C9H10ClF2N3O — CID 114440772

IUPAC4-chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(F)F)c(Cl)c1=O
InChIInChI=1S/C9H10ClF2N3O/c1-2-3-15-9(16)8(10)6(4-14-15)13-5-7(11)12/h2,4,7,13H,1,3,5H2
InChIKeyLLMGKCJSLPMMFB-UHFFFAOYSA-N
MW249.65 g/mol
LogP1.76
Rot. Bonds5

About 4-chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one

4-chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one (PubChem CID 114440772) has the molecular formula C9H10ClF2N3O and a molecular weight of 249.65 g/mol. Its IUPAC name is 4-chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one
PubChem CID114440772
Molecular FormulaC9H10ClF2N3O
Molecular Weight249.65 g/mol
Exact Mass249.05
IUPAC Name4-chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(F)F)c(Cl)c1=O
InChIInChI=1S/C9H10ClF2N3O/c1-2-3-15-9(16)8(10)6(4-14-15)13-5-7(11)12/h2,4,7,13H,1,3,5H2
InChIKeyLLMGKCJSLPMMFB-UHFFFAOYSA-N
XLogP1.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one (CID 114440772) is 4-chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCC(F)F)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one?
The InChIKey is LLMGKCJSLPMMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF2N3O/c1-2-3-15-9(16)8(10)6(4-14-15)13-5-7(11)12/h2,4,7,13H,1,3,5H2.
What are the key properties of 4-chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one?
4-chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one has a molecular weight of 249.65 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114440772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).