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

C38H30Br2Cl2N6O6 — CID 159329779

IUPAC2-[2-[4-(bromomethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one
SMILESO=C(Cn1ncc(OCc2ccc(Cl)cn2)cc1=O)c1ccc(CBr)cc1.O=C(Cn1ncc(OCc2ccc(Cl)cn2)cc1=O)c1ccc(CBr)cc1
InChIInChI=1S/2C19H15BrClN3O3/c2*20-8-13-1-3-14(4-2-13)18(25)11-24-19(26)7-17(10-23-24)27-12-16-6-5-15(21)9-22-16/h2*1-7,9-10H,8,11-12H2
InChIKeyLEVGLWQWPZYKHP-UHFFFAOYSA-N
MW897.41 g/mol
LogP7.30
Rot. Bonds14

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

2-[2-[4-(bromomethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one (PubChem CID 159329779) has the molecular formula C38H30Br2Cl2N6O6 and a molecular weight of 897.41 g/mol. Its IUPAC name is 2-[2-[4-(bromomethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(bromomethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one
PubChem CID159329779
Molecular FormulaC38H30Br2Cl2N6O6
Molecular Weight897.41 g/mol
Exact Mass894.00
IUPAC Name2-[2-[4-(bromomethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one
SMILESO=C(Cn1ncc(OCc2ccc(Cl)cn2)cc1=O)c1ccc(CBr)cc1.O=C(Cn1ncc(OCc2ccc(Cl)cn2)cc1=O)c1ccc(CBr)cc1
InChIInChI=1S/2C19H15BrClN3O3/c2*20-8-13-1-3-14(4-2-13)18(25)11-24-19(26)7-17(10-23-24)27-12-16-6-5-15(21)9-22-16/h2*1-7,9-10H,8,11-12H2
InChIKeyLEVGLWQWPZYKHP-UHFFFAOYSA-N
XLogP7.30
TPSA148.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.41
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

4-[(5-Chloro-2-pyridinyl)methoxy]-1-[2-[4-[(dimethylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one
CID 44193451
5-[(5-Bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]phenyl]-2-oxoethyl]pyridazin-3-one
CID 44193625
5-[(5-Chloro-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
CID 71730661
4-[(5-Chloro-2-pyridinyl)methoxy]-1-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
CID 71731948
5-[(5-Chloro-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]phenyl]-2-oxoethyl]pyridazin-3-one
CID 122184885
5-[(5-Chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one
CID 71730533
5-[(5-Chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
CID 71730534
5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
CID 71730659
5-[(5-Chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]pyridazin-3-one
CID 71731048
4-(5-Chloro-pyridin-2-ylmethoxy)-1-{2-[4-(4-ethyl-piperazin-1-ylmethyl)-2-methyl-phenyl]-2-oxo-ethyl}-1H-pyridin-2-one
CID 86695566
5-[(5-Chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(piperazin-1-ylmethyl)phenyl]-2-oxoethyl]pyridazin-3-one
CID 89789910
4-[(5-Chloro-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]pyridin-2-one
CID 91759555

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(bromomethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one?
The IUPAC name of 2-[2-[4-(bromomethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one (CID 159329779) is 2-[2-[4-(bromomethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(bromomethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-(bromomethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one is O=C(Cn1ncc(OCc2ccc(Cl)cn2)cc1=O)c1ccc(CBr)cc1.O=C(Cn1ncc(OCc2ccc(Cl)cn2)cc1=O)c1ccc(CBr)cc1.
What is the InChIKey of 2-[2-[4-(bromomethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one?
The InChIKey is LEVGLWQWPZYKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H15BrClN3O3/c2*20-8-13-1-3-14(4-2-13)18(25)11-24-19(26)7-17(10-23-24)27-12-16-6-5-15(21)9-22-16/h2*1-7,9-10H,8,11-12H2.
What are the key properties of 2-[2-[4-(bromomethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one?
2-[2-[4-(bromomethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one has a molecular weight of 897.41 g/mol, XLogP of 7.30, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(bromomethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 159329779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).