2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one

C20H17BrClN3O3 — CID 174573607

IUPAC2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one
SMILESO=C(Cn1ncc(OCc2ccc(Cl)cn2)cc1=O)c1ccc(CCBr)cc1
InChIInChI=1S/C20H17BrClN3O3/c21-8-7-14-1-3-15(4-2-14)19(26)12-25-20(27)9-18(11-24-25)28-13-17-6-5-16(22)10-23-17/h1-6,9-11H,7-8,12-13H2
InChIKeyAOWDSOXGEZVKOF-UHFFFAOYSA-N
MW462.73 g/mol
LogP3.69
Rot. Bonds8

About 2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one

2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one (PubChem CID 174573607) has the molecular formula C20H17BrClN3O3 and a molecular weight of 462.73 g/mol. Its IUPAC name is 2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one
PubChem CID174573607
Molecular FormulaC20H17BrClN3O3
Molecular Weight462.73 g/mol
Exact Mass461.01
IUPAC Name2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one
SMILESO=C(Cn1ncc(OCc2ccc(Cl)cn2)cc1=O)c1ccc(CCBr)cc1
InChIInChI=1S/C20H17BrClN3O3/c21-8-7-14-1-3-15(4-2-14)19(26)12-25-20(27)9-18(11-24-25)28-13-17-6-5-16(22)10-23-17/h1-6,9-11H,7-8,12-13H2
InChIKeyAOWDSOXGEZVKOF-UHFFFAOYSA-N
XLogP3.69
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.73
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one with MolForge

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Related Compounds

2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one
CID 86695556
2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one
CID 71714121
2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one
CID 86695560
2-[2-[3-fluoro-4-(hydroxymethyl)phenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one
CID 68892721
5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
CID 71730787
5-[(5-fluoro-2-pyridinyl)methoxy]-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]pyridazin-3-one
CID 58042877
2-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]-5-phenylmethoxypyridazin-3-one
CID 58042826
4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile
CID 166162763
5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]pyridazin-3-one
CID 68892396
4,5-dichloro-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 7419620
4-[(5-chloro-2-pyridinyl)methoxy]-N-(2-hydroxyethyl)-N-methylbenzamide
CID 86795441
2-[2-(3,4-dichlorophenyl)-2-oxoethyl]-5-methylpyridazin-3-one
CID 106548770

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one?
The IUPAC name of 2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one (CID 174573607) is 2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one is O=C(Cn1ncc(OCc2ccc(Cl)cn2)cc1=O)c1ccc(CCBr)cc1.
What is the InChIKey of 2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one?
The InChIKey is AOWDSOXGEZVKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN3O3/c21-8-7-14-1-3-15(4-2-14)19(26)12-25-20(27)9-18(11-24-25)28-13-17-6-5-16(22)10-23-17/h1-6,9-11H,7-8,12-13H2.
What are the key properties of 2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one?
2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one has a molecular weight of 462.73 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 174573607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).