4-chloro-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one

C10H11ClF3N3O — CID 114437618

IUPAC4-chloro-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
SMILESC=CCn1ncc(NCCC(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C10H11ClF3N3O/c1-2-5-17-9(18)8(11)7(6-16-17)15-4-3-10(12,13)14/h2,6,15H,1,3-5H2
InChIKeyQTNNJEKAIUDJIU-UHFFFAOYSA-N
MW281.67 g/mol
LogP2.45
Rot. Bonds5

About 4-chloro-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one

4-chloro-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one (PubChem CID 114437618) has the molecular formula C10H11ClF3N3O and a molecular weight of 281.67 g/mol. Its IUPAC name is 4-chloro-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
PubChem CID114437618
Molecular FormulaC10H11ClF3N3O
Molecular Weight281.67 g/mol
Exact Mass281.05
IUPAC Name4-chloro-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
SMILESC=CCn1ncc(NCCC(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C10H11ClF3N3O/c1-2-5-17-9(18)8(11)7(6-16-17)15-4-3-10(12,13)14/h2,6,15H,1,3-5H2
InChIKeyQTNNJEKAIUDJIU-UHFFFAOYSA-N
XLogP2.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 52.45
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-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one (CID 114437618) is 4-chloro-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one is C=CCn1ncc(NCCC(F)(F)F)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one?
The InChIKey is QTNNJEKAIUDJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3N3O/c1-2-5-17-9(18)8(11)7(6-16-17)15-4-3-10(12,13)14/h2,6,15H,1,3-5H2.
What are the key properties of 4-chloro-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one?
4-chloro-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one has a molecular weight of 281.67 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one is sourced from PubChem (CID 114437618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).