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

C11H13ClF3N3O — CID 114440817

IUPAC4-chloro-2-prop-2-enyl-5-(4,4,4-trifluorobutylamino)pyridazin-3-one
SMILESC=CCn1ncc(NCCCC(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C11H13ClF3N3O/c1-2-6-18-10(19)9(12)8(7-17-18)16-5-3-4-11(13,14)15/h2,7,16H,1,3-6H2
InChIKeyWSLHLYNPIPQDDL-UHFFFAOYSA-N
MW295.69 g/mol
LogP2.84
Rot. Bonds6

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

4-chloro-2-prop-2-enyl-5-(4,4,4-trifluorobutylamino)pyridazin-3-one (PubChem CID 114440817) has the molecular formula C11H13ClF3N3O and a molecular weight of 295.69 g/mol. Its IUPAC name is 4-chloro-2-prop-2-enyl-5-(4,4,4-trifluorobutylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-prop-2-enyl-5-(4,4,4-trifluorobutylamino)pyridazin-3-one
PubChem CID114440817
Molecular FormulaC11H13ClF3N3O
Molecular Weight295.69 g/mol
Exact Mass295.07
IUPAC Name4-chloro-2-prop-2-enyl-5-(4,4,4-trifluorobutylamino)pyridazin-3-one
SMILESC=CCn1ncc(NCCCC(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C11H13ClF3N3O/c1-2-6-18-10(19)9(12)8(7-17-18)16-5-3-4-11(13,14)15/h2,7,16H,1,3-6H2
InChIKeyWSLHLYNPIPQDDL-UHFFFAOYSA-N
XLogP2.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4,4,4-trifluorobutylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-prop-2-enyl-5-(4,4,4-trifluorobutylamino)pyridazin-3-one (CID 114440817) is 4-chloro-2-prop-2-enyl-5-(4,4,4-trifluorobutylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-prop-2-enyl-5-(4,4,4-trifluorobutylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-prop-2-enyl-5-(4,4,4-trifluorobutylamino)pyridazin-3-one is C=CCn1ncc(NCCCC(F)(F)F)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-prop-2-enyl-5-(4,4,4-trifluorobutylamino)pyridazin-3-one?
The InChIKey is WSLHLYNPIPQDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O/c1-2-6-18-10(19)9(12)8(7-17-18)16-5-3-4-11(13,14)15/h2,7,16H,1,3-6H2.
What are the key properties of 4-chloro-2-prop-2-enyl-5-(4,4,4-trifluorobutylamino)pyridazin-3-one?
4-chloro-2-prop-2-enyl-5-(4,4,4-trifluorobutylamino)pyridazin-3-one has a molecular weight of 295.69 g/mol, XLogP of 2.84, 6 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-(4,4,4-trifluorobutylamino)pyridazin-3-one is sourced from PubChem (CID 114440817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).