5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C10H9ClF3N3O — CID 114438427

IUPAC5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESC#CCCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C10H9ClF3N3O/c1-2-3-4-15-7-5-16-17(6-10(12,13)14)9(18)8(7)11/h1,5,15H,3-4,6H2
InChIKeyOOCQWDNYTGVONO-UHFFFAOYSA-N
MW279.65 g/mol
LogP1.89
Rot. Bonds4

About 5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114438427) has the molecular formula C10H9ClF3N3O and a molecular weight of 279.65 g/mol. Its IUPAC name is 5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114438427
Molecular FormulaC10H9ClF3N3O
Molecular Weight279.65 g/mol
Exact Mass279.04
IUPAC Name5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESC#CCCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C10H9ClF3N3O/c1-2-3-4-15-7-5-16-17(6-10(12,13)14)9(18)8(7)11/h1,5,15H,3-4,6H2
InChIKeyOOCQWDNYTGVONO-UHFFFAOYSA-N
XLogP1.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.65
LogP ≤ 51.89
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'}

Analyze 5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)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

Related Compounds

4-chloro-5-(prop-2-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436888
4-chloro-5-(2-cyclopropylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439470
4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432239
4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438289
5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114438445
4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106222606
2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate
CID 114441267
4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441809
4-chloro-5-(2-chloroprop-2-enylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441931
4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114447244
3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide
CID 114441611
4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one
CID 106214539

Frequently Asked Questions

What is the IUPAC name of 5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114438427) is 5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is C#CCCNc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is OOCQWDNYTGVONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N3O/c1-2-3-4-15-7-5-16-17(6-10(12,13)14)9(18)8(7)11/h1,5,15H,3-4,6H2.
What are the key properties of 5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 279.65 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114438427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).