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

C14H16BrN3OS — CID 114435577

IUPAC4-bromo-5-[1-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)c2ccc(C)s2)c(Br)c1=O
InChIInChI=1S/C14H16BrN3OS/c1-4-7-18-14(19)13(15)11(8-16-18)17-10(3)12-6-5-9(2)20-12/h4-6,8,10,17H,1,7H2,2-3H3
InChIKeyVDKFGNMDVJCAGD-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.73
Rot. Bonds5

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

4-bromo-5-[1-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114435577) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is 4-bromo-5-[1-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[1-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114435577
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Name4-bromo-5-[1-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)c2ccc(C)s2)c(Br)c1=O
InChIInChI=1S/C14H16BrN3OS/c1-4-7-18-14(19)13(15)11(8-16-18)17-10(3)12-6-5-9(2)20-12/h4-6,8,10,17H,1,7H2,2-3H3
InChIKeyVDKFGNMDVJCAGD-UHFFFAOYSA-N
XLogP3.73
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.73
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-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114438791
4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114431484
4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one
CID 106214190
4-bromo-5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 114435450
ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114435733
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-enylpyridazin-3-one
CID 114440974
4-bromo-5-(1-methoxypropan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114432108
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439973
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
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
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-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[1-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one (CID 114435577) is 4-bromo-5-[1-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[1-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[1-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC(C)c2ccc(C)s2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[1-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is VDKFGNMDVJCAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c1-4-7-18-14(19)13(15)11(8-16-18)17-10(3)12-6-5-9(2)20-12/h4-6,8,10,17H,1,7H2,2-3H3.
What are the key properties of 4-bromo-5-[1-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[1-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 354.27 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[1-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114435577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).