4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one

C15H15ClFN3O — CID 114432093

IUPAC4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCc2ccc(F)cc2)c(Cl)c1=O
InChIInChI=1S/C15H15ClFN3O/c1-2-9-20-15(21)14(16)13(10-19-20)18-8-7-11-3-5-12(17)6-4-11/h2-6,10,18H,1,7-9H2
InChIKeyHQJDGTNZEMVIDQ-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.88
Rot. Bonds6

About 4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114432093) has the molecular formula C15H15ClFN3O and a molecular weight of 307.76 g/mol. Its IUPAC name is 4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114432093
Molecular FormulaC15H15ClFN3O
Molecular Weight307.76 g/mol
Exact Mass307.09
IUPAC Name4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCc2ccc(F)cc2)c(Cl)c1=O
InChIInChI=1S/C15H15ClFN3O/c1-2-9-20-15(21)14(16)13(10-19-20)18-8-7-11-3-5-12(17)6-4-11/h2-6,10,18H,1,7-9H2
InChIKeyHQJDGTNZEMVIDQ-UHFFFAOYSA-N
XLogP2.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one
CID 114435540
4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114435198
4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one
CID 106430052
4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 106048413
4-bromo-5-[2-(3-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114433588
4-chloro-5-[2-(4-chlorophenyl)ethylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114435208
4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114438563
4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one
CID 106048617
4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one
CID 114432833
4-chloro-2-(2-methylpropyl)-5-(2-phenylethylamino)pyridazin-3-one
CID 114432372
4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114442133
4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one
CID 114435077

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one (CID 114432093) is 4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCCc2ccc(F)cc2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is HQJDGTNZEMVIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O/c1-2-9-20-15(21)14(16)13(10-19-20)18-8-7-11-3-5-12(17)6-4-11/h2-6,10,18H,1,7-9H2.
What are the key properties of 4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 307.76 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114432093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).