4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one

C12H14BrN5O — CID 106214190

IUPAC4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one
SMILESC=CCn1ncc(NC(C)c2cn[nH]c2)c(Br)c1=O
InChIInChI=1S/C12H14BrN5O/c1-3-4-18-12(19)11(13)10(7-16-18)17-8(2)9-5-14-15-6-9/h3,5-8,17H,1,4H2,2H3,(H,14,15)
InChIKeyBBFKYMWOHPIWJV-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.09
Rot. Bonds5

About 4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one

4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one (PubChem CID 106214190) has the molecular formula C12H14BrN5O and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one
PubChem CID106214190
Molecular FormulaC12H14BrN5O
Molecular Weight324.18 g/mol
Exact Mass323.04
IUPAC Name4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one
SMILESC=CCn1ncc(NC(C)c2cn[nH]c2)c(Br)c1=O
InChIInChI=1S/C12H14BrN5O/c1-3-4-18-12(19)11(13)10(7-16-18)17-8(2)9-5-14-15-6-9/h3,5-8,17H,1,4H2,2H3,(H,14,15)
InChIKeyBBFKYMWOHPIWJV-UHFFFAOYSA-N
XLogP2.09
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.09
H-Bond Donors ≤ 52
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-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114431484
4-bromo-5-(1-methoxypropan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114432108
ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114435733
4-bromo-5-[1-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114435577
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-enylpyridazin-3-one
CID 114440974
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439973
4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114438791
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-(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-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one (CID 106214190) is 4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one is C=CCn1ncc(NC(C)c2cn[nH]c2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one?
The InChIKey is BBFKYMWOHPIWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O/c1-3-4-18-12(19)11(13)10(7-16-18)17-8(2)9-5-14-15-6-9/h3,5-8,17H,1,4H2,2H3,(H,14,15).
What are the key properties of 4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one?
4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one has a molecular weight of 324.18 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one is sourced from PubChem (CID 106214190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).