4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one

C12H20BrN3O3 — CID 106311115

IUPAC4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCCCOCCO)c(Br)c1=O
InChIInChI=1S/C12H20BrN3O3/c1-2-5-16-12(18)11(13)10(9-15-16)14-4-3-7-19-8-6-17/h9,14,17H,2-8H2,1H3
InChIKeyNXELYRAWRKEWMB-UHFFFAOYSA-N
MW334.21 g/mol
LogP1.23
Rot. Bonds9

About 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one

4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one (PubChem CID 106311115) has the molecular formula C12H20BrN3O3 and a molecular weight of 334.21 g/mol. Its IUPAC name is 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one
PubChem CID106311115
Molecular FormulaC12H20BrN3O3
Molecular Weight334.21 g/mol
Exact Mass333.07
IUPAC Name4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCCCOCCO)c(Br)c1=O
InChIInChI=1S/C12H20BrN3O3/c1-2-5-16-12(18)11(13)10(9-15-16)14-4-3-7-19-8-6-17/h9,14,17H,2-8H2,1H3
InChIKeyNXELYRAWRKEWMB-UHFFFAOYSA-N
XLogP1.23
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 106311127
4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438156
4-chloro-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 106311130
4-chloro-2-(2-hydroxyethyl)-5-(3-propoxypropylamino)pyridazin-3-one
CID 114441017
5-(3-butoxypropylamino)-4-chloro-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442428
methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437099
4-bromo-2-propyl-5-[2-(propylamino)ethylamino]pyridazin-3-one
CID 114444606
4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one
CID 106214519
N-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propyl]methanesulfonamide
CID 106337187
4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-propylpyridazin-3-one
CID 114445240
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N,N-dimethylpropanamide
CID 114434105
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N-propylpropanamide
CID 114436551

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one (CID 106311115) is 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one is CCCn1ncc(NCCCOCCO)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one?
The InChIKey is NXELYRAWRKEWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O3/c1-2-5-16-12(18)11(13)10(9-15-16)14-4-3-7-19-8-6-17/h9,14,17H,2-8H2,1H3.
What are the key properties of 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one?
4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one has a molecular weight of 334.21 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one is sourced from PubChem (CID 106311115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).