4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one

C15H11Cl2IN4O2 — CID 169128924

IUPAC4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one
SMILESO=c1c(Cl)c(I)cnn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIInChI=1S/C15H11Cl2IN4O2/c16-10-4-1-9(2-5-10)3-6-12-20-13(24-21-12)8-22-15(23)14(17)11(18)7-19-22/h1-2,4-5,7H,3,6,8H2
InChIKeyOWFYZTIUDHNICQ-UHFFFAOYSA-N
MW477.09 g/mol
LogP3.37
Rot. Bonds5

About 4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one

4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one (PubChem CID 169128924) has the molecular formula C15H11Cl2IN4O2 and a molecular weight of 477.09 g/mol. Its IUPAC name is 4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one
PubChem CID169128924
Molecular FormulaC15H11Cl2IN4O2
Molecular Weight477.09 g/mol
Exact Mass475.93
IUPAC Name4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one
SMILESO=c1c(Cl)c(I)cnn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIInChI=1S/C15H11Cl2IN4O2/c16-10-4-1-9(2-5-10)3-6-12-20-13(24-21-12)8-22-15(23)14(17)11(18)7-19-22/h1-2,4-5,7H,3,6,8H2
InChIKeyOWFYZTIUDHNICQ-UHFFFAOYSA-N
XLogP3.37
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.09
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 169128922
4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 169128998
2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(2,5-dihydrofuran-3-yl)-4-methylpyridazin-3-one
CID 169128984
5-chloro-3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylpyrimidin-4-one
CID 170571458
5-bromo-3-chloro-1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazin-2-one
CID 170571424
3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazo[5,1-f][1,2,4]triazin-4-one
CID 126752238
(2R)-2-[5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridazin-4-yl]propanamide
CID 170090798
5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
CID 169129069
1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile
CID 134555058
5-amino-2-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
CID 169128836
1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethenyl-3-methylpyridin-2-one
CID 170571436
6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one
CID 126752132

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one?
The IUPAC name of 4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one (CID 169128924) is 4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one?
The canonical SMILES for 4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one is O=c1c(Cl)c(I)cnn1Cc1nc(CCc2ccc(Cl)cc2)no1.
What is the InChIKey of 4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one?
The InChIKey is OWFYZTIUDHNICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2IN4O2/c16-10-4-1-9(2-5-10)3-6-12-20-13(24-21-12)8-22-15(23)14(17)11(18)7-19-22/h1-2,4-5,7H,3,6,8H2.
What are the key properties of 4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one?
4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one has a molecular weight of 477.09 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one is sourced from PubChem (CID 169128924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).