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

C9H9ClF3N3O — CID 114432321

IUPAC4-chloro-2-prop-2-enyl-5-(2,2,2-trifluoroethylamino)pyridazin-3-one
SMILESC=CCn1ncc(NCC(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C9H9ClF3N3O/c1-2-3-16-8(17)7(10)6(4-15-16)14-5-9(11,12)13/h2,4,14H,1,3,5H2
InChIKeyUCDQHIYRGUUJQC-UHFFFAOYSA-N
MW267.64 g/mol
LogP2.06
Rot. Bonds4

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

4-chloro-2-prop-2-enyl-5-(2,2,2-trifluoroethylamino)pyridazin-3-one (PubChem CID 114432321) has the molecular formula C9H9ClF3N3O and a molecular weight of 267.64 g/mol. Its IUPAC name is 4-chloro-2-prop-2-enyl-5-(2,2,2-trifluoroethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-prop-2-enyl-5-(2,2,2-trifluoroethylamino)pyridazin-3-one
PubChem CID114432321
Molecular FormulaC9H9ClF3N3O
Molecular Weight267.64 g/mol
Exact Mass267.04
IUPAC Name4-chloro-2-prop-2-enyl-5-(2,2,2-trifluoroethylamino)pyridazin-3-one
SMILESC=CCn1ncc(NCC(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C9H9ClF3N3O/c1-2-3-16-8(17)7(10)6(4-15-16)14-5-9(11,12)13/h2,4,14H,1,3,5H2
InChIKeyUCDQHIYRGUUJQC-UHFFFAOYSA-N
XLogP2.06
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.64
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-2-prop-2-enyl-5-(2,2,2-trifluoroethylamino)pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-prop-2-enyl-5-(2,2,2-trifluoroethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-prop-2-enyl-5-(2,2,2-trifluoroethylamino)pyridazin-3-one (CID 114432321) is 4-chloro-2-prop-2-enyl-5-(2,2,2-trifluoroethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-prop-2-enyl-5-(2,2,2-trifluoroethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-prop-2-enyl-5-(2,2,2-trifluoroethylamino)pyridazin-3-one is C=CCn1ncc(NCC(F)(F)F)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-prop-2-enyl-5-(2,2,2-trifluoroethylamino)pyridazin-3-one?
The InChIKey is UCDQHIYRGUUJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3O/c1-2-3-16-8(17)7(10)6(4-15-16)14-5-9(11,12)13/h2,4,14H,1,3,5H2.
What are the key properties of 4-chloro-2-prop-2-enyl-5-(2,2,2-trifluoroethylamino)pyridazin-3-one?
4-chloro-2-prop-2-enyl-5-(2,2,2-trifluoroethylamino)pyridazin-3-one has a molecular weight of 267.64 g/mol, XLogP of 2.06, 4 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-(2,2,2-trifluoroethylamino)pyridazin-3-one is sourced from PubChem (CID 114432321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).