4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one

C14H19BrN4O2 — CID 114441691

IUPAC4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCC(=O)N2CCCC2)c(Br)c1=O
InChIInChI=1S/C14H19BrN4O2/c1-2-7-19-14(21)13(15)11(10-17-19)16-6-5-12(20)18-8-3-4-9-18/h2,10,16H,1,3-9H2
InChIKeySRBNWUVHJIAUHV-UHFFFAOYSA-N
MW355.24 g/mol
LogP1.62
Rot. Bonds6

About 4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114441691) has the molecular formula C14H19BrN4O2 and a molecular weight of 355.24 g/mol. Its IUPAC name is 4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one
PubChem CID114441691
Molecular FormulaC14H19BrN4O2
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Name4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCC(=O)N2CCCC2)c(Br)c1=O
InChIInChI=1S/C14H19BrN4O2/c1-2-7-19-14(21)13(15)11(10-17-19)16-6-5-12(20)18-8-3-4-9-18/h2,10,16H,1,3-9H2
InChIKeySRBNWUVHJIAUHV-UHFFFAOYSA-N
XLogP1.62
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 51.62
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-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619
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-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114436257
4-bromo-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-prop-2-enylpyridazin-3-one
CID 106257748
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114439378
4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one
CID 114445235
4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one
CID 114440415
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114440645
4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442007

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one (CID 114441691) is 4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCCC(=O)N2CCCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is SRBNWUVHJIAUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O2/c1-2-7-19-14(21)13(15)11(10-17-19)16-6-5-12(20)18-8-3-4-9-18/h2,10,16H,1,3-9H2.
What are the key properties of 4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 355.24 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114441691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).