4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one

C14H21BrN4O2 — CID 114445235

IUPAC4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCOC2CCNCC2)c(Br)c1=O
InChIInChI=1S/C14H21BrN4O2/c1-2-8-19-14(20)13(15)12(10-18-19)17-7-9-21-11-3-5-16-6-4-11/h2,10-11,16-17H,1,3-9H2
InChIKeyMEFGZYVZFOYFRQ-UHFFFAOYSA-N
MW357.25 g/mol
LogP1.37
Rot. Bonds7

About 4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one

4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one (PubChem CID 114445235) has the molecular formula C14H21BrN4O2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one
PubChem CID114445235
Molecular FormulaC14H21BrN4O2
Molecular Weight357.25 g/mol
Exact Mass356.08
IUPAC Name4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCOC2CCNCC2)c(Br)c1=O
InChIInChI=1S/C14H21BrN4O2/c1-2-8-19-14(20)13(15)12(10-18-19)17-7-9-21-11-3-5-16-6-4-11/h2,10-11,16-17H,1,3-9H2
InChIKeyMEFGZYVZFOYFRQ-UHFFFAOYSA-N
XLogP1.37
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-propylpyridazin-3-one
CID 114445240
4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
CID 114445060
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114468718
4-bromo-5-[(4-methylcyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437677
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
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-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one
CID 114439667
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-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114439378

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one (CID 114445235) is 4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCCOC2CCNCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one?
The InChIKey is MEFGZYVZFOYFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O2/c1-2-8-19-14(20)13(15)12(10-18-19)17-7-9-21-11-3-5-16-6-4-11/h2,10-11,16-17H,1,3-9H2.
What are the key properties of 4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one?
4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one has a molecular weight of 357.25 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114445235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).