4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one

C13H15BrN4OS — CID 114438791

IUPAC4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)c2nc(C)cs2)c(Br)c1=O
InChIInChI=1S/C13H15BrN4OS/c1-4-5-18-13(19)11(14)10(6-15-18)17-9(3)12-16-8(2)7-20-12/h4,6-7,9,17H,1,5H2,2-3H3
InChIKeyGZAQXAPPEMRNKX-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.13
Rot. Bonds5

About 4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114438791) has the molecular formula C13H15BrN4OS and a molecular weight of 355.26 g/mol. Its IUPAC name is 4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114438791
Molecular FormulaC13H15BrN4OS
Molecular Weight355.26 g/mol
Exact Mass354.01
IUPAC Name4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)c2nc(C)cs2)c(Br)c1=O
InChIInChI=1S/C13H15BrN4OS/c1-4-5-18-13(19)11(14)10(6-15-18)17-9(3)12-16-8(2)7-20-12/h4,6-7,9,17H,1,5H2,2-3H3
InChIKeyGZAQXAPPEMRNKX-UHFFFAOYSA-N
XLogP3.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(2-methoxyethyl)-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyridazin-3-one
CID 114438798
4-bromo-5-[1-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114435577
4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one
CID 106214190
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439973
4-bromo-5-(1-methoxypropan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114432108
4-bromo-5-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106350571
4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114435365
2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide
CID 114441577
4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437359
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619
4-bromo-5-(3-hydroxybutylamino)-2-prop-2-enylpyridazin-3-one
CID 114439102
4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114433350

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one (CID 114438791) is 4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC(C)c2nc(C)cs2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is GZAQXAPPEMRNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4OS/c1-4-5-18-13(19)11(14)10(6-15-18)17-9(3)12-16-8(2)7-20-12/h4,6-7,9,17H,1,5H2,2-3H3.
What are the key properties of 4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 355.26 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114438791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).