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

C12H14BrN5O — CID 114439378

IUPAC4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCc2cnc[nH]2)c(Br)c1=O
InChIInChI=1S/C12H14BrN5O/c1-2-5-18-12(19)11(13)10(7-17-18)15-4-3-9-6-14-8-16-9/h2,6-8,15H,1,3-5H2,(H,14,16)
InChIKeyRVQQEILPXFFMPR-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.57
Rot. Bonds6

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

4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114439378) has the molecular formula C12H14BrN5O and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114439378
Molecular FormulaC12H14BrN5O
Molecular Weight324.18 g/mol
Exact Mass323.04
IUPAC Name4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCc2cnc[nH]2)c(Br)c1=O
InChIInChI=1S/C12H14BrN5O/c1-2-5-18-12(19)11(13)10(7-17-18)15-4-3-9-6-14-8-16-9/h2,6-8,15H,1,3-5H2,(H,14,16)
InChIKeyRVQQEILPXFFMPR-UHFFFAOYSA-N
XLogP1.57
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.57
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-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one
CID 114439392
4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114438269
4-bromo-5-[2-(ethylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444573
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
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-(2-morpholin-4-ylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114432525
4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
CID 114445060
4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one
CID 114445235
4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441691
4-bromo-5-[(4-methylcyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437677
4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one
CID 114441756

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one (CID 114439378) is 4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCCc2cnc[nH]2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is RVQQEILPXFFMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O/c1-2-5-18-12(19)11(13)10(7-17-18)15-4-3-9-6-14-8-16-9/h2,6-8,15H,1,3-5H2,(H,14,16).
What are the key properties of 4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 324.18 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114439378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).