4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one

C13H14ClN3OS — CID 114435540

IUPAC4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one
SMILESC=CCn1ncc(NCCc2ccsc2)c(Cl)c1=O
InChIInChI=1S/C13H14ClN3OS/c1-2-6-17-13(18)12(14)11(8-16-17)15-5-3-10-4-7-19-9-10/h2,4,7-9,15H,1,3,5-6H2
InChIKeyKSAAADIDEHLDPU-UHFFFAOYSA-N
MW295.80 g/mol
LogP2.80
Rot. Bonds6

About 4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one

4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one (PubChem CID 114435540) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one
PubChem CID114435540
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one
SMILESC=CCn1ncc(NCCc2ccsc2)c(Cl)c1=O
InChIInChI=1S/C13H14ClN3OS/c1-2-6-17-13(18)12(14)11(8-16-17)15-5-3-10-4-7-19-9-10/h2,4,7-9,15H,1,3,5-6H2
InChIKeyKSAAADIDEHLDPU-UHFFFAOYSA-N
XLogP2.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114432093
4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 106048413
4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114435198
4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114438563
4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one
CID 114435077
4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one
CID 106048617
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one
CID 114432833
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114433249
N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 114438199
4-chloro-5-[(1-hydroxycyclopentyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114439293
4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114431890

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one (CID 114435540) is 4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one is C=CCn1ncc(NCCc2ccsc2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one?
The InChIKey is KSAAADIDEHLDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-2-6-17-13(18)12(14)11(8-16-17)15-5-3-10-4-7-19-9-10/h2,4,7-9,15H,1,3,5-6H2.
What are the key properties of 4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one?
4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one has a molecular weight of 295.80 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one is sourced from PubChem (CID 114435540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).