4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one

C12H11Cl2N3OS — CID 114438563

IUPAC4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2ccc(Cl)s2)c(Cl)c1=O
InChIInChI=1S/C12H11Cl2N3OS/c1-2-5-17-12(18)11(14)9(7-16-17)15-6-8-3-4-10(13)19-8/h2-4,7,15H,1,5-6H2
InChIKeyZCAHXGLSJATRTE-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.41
Rot. Bonds5

About 4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114438563) has the molecular formula C12H11Cl2N3OS and a molecular weight of 316.21 g/mol. Its IUPAC name is 4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114438563
Molecular FormulaC12H11Cl2N3OS
Molecular Weight316.21 g/mol
Exact Mass315.00
IUPAC Name4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2ccc(Cl)s2)c(Cl)c1=O
InChIInChI=1S/C12H11Cl2N3OS/c1-2-5-17-12(18)11(14)9(7-16-17)15-6-8-3-4-10(13)19-8/h2-4,7,15H,1,5-6H2
InChIKeyZCAHXGLSJATRTE-UHFFFAOYSA-N
XLogP3.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.41
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-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one
CID 114435077
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114440359
4-chloro-5-(1,2,4-oxadiazol-3-ylmethylamino)-2-prop-2-enylpyridazin-3-one
CID 106403227
4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437750
4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 106373441
4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one
CID 106430052
4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one
CID 114435540
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114432093
4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437531
4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114442133
N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 114438199

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one (CID 114438563) is 4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCc2ccc(Cl)s2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is ZCAHXGLSJATRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3OS/c1-2-5-17-12(18)11(14)9(7-16-17)15-6-8-3-4-10(13)19-8/h2-4,7,15H,1,5-6H2.
What are the key properties of 4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 316.21 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114438563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).