2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one

C20H15BrN4O3 — CID 27375095

IUPAC2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1
InChIInChI=1S/C20H15BrN4O3/c1-27-14-8-6-13(7-9-14)17-10-11-19(26)25(23-17)12-18-22-20(24-28-18)15-4-2-3-5-16(15)21/h2-11H,12H2,1H3
InChIKeyVMXNVFPMCLZHEG-UHFFFAOYSA-N
MW439.27 g/mol
LogP3.78
Rot. Bonds5

About 2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one

2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one (PubChem CID 27375095) has the molecular formula C20H15BrN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is 2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
PubChem CID27375095
Molecular FormulaC20H15BrN4O3
Molecular Weight439.27 g/mol
Exact Mass438.03
IUPAC Name2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1
InChIInChI=1S/C20H15BrN4O3/c1-27-14-8-6-13(7-9-14)17-10-11-19(26)25(23-17)12-18-22-20(24-28-18)15-4-2-3-5-16(15)21/h2-11H,12H2,1H3
InChIKeyVMXNVFPMCLZHEG-UHFFFAOYSA-N
XLogP3.78
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one with MolForge

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Related Compounds

2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 27374332
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
CID 27375067
2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-ethoxyphenyl)pyridazin-3-one
CID 27374356
2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2-methoxyphenyl)pyridazin-3-one
CID 27375372
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 27374334
6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077309
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077346
6-(4-bromophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077308
6-(4-bromophenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 30850166
2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077352
6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077357
6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077337

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one (CID 27375095) is 2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one is COc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1.
What is the InChIKey of 2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one?
The InChIKey is VMXNVFPMCLZHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O3/c1-27-14-8-6-13(7-9-14)17-10-11-19(26)25(23-17)12-18-22-20(24-28-18)15-4-2-3-5-16(15)21/h2-11H,12H2,1H3.
What are the key properties of 2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one?
2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one has a molecular weight of 439.27 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 27375095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).