2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one

C22H20N4O2 — CID 53077346

IUPAC2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
SMILESCC(C)c1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4)no3)n2)cc1
InChIInChI=1S/C22H20N4O2/c1-15(2)16-8-10-17(11-9-16)19-12-13-21(27)26(24-19)14-20-23-22(25-28-20)18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3
InChIKeyXPOUONPATBPKLK-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.13
Rot. Bonds5

About 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one

2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one (PubChem CID 53077346) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
PubChem CID53077346
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
SMILESCC(C)c1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4)no3)n2)cc1
InChIInChI=1S/C22H20N4O2/c1-15(2)16-8-10-17(11-9-16)19-12-13-21(27)26(24-19)14-20-23-22(25-28-20)18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3
InChIKeyXPOUONPATBPKLK-UHFFFAOYSA-N
XLogP4.13
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077354
2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077352
6-(4-chlorophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077269
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
CID 27375067
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
CID 87023120
6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077309
6-(4-bromophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077308
6-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077316
6-(4-bromophenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 30850166
6-(3,4-dimethylphenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 27374986
6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077337
6-(4-propan-2-ylphenyl)-2-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyridazin-3-one
CID 53142099

Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one?
The IUPAC name of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one (CID 53077346) is 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one?
The canonical SMILES for 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one is CC(C)c1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4)no3)n2)cc1.
What is the InChIKey of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one?
The InChIKey is XPOUONPATBPKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-15(2)16-8-10-17(11-9-16)19-12-13-21(27)26(24-19)14-20-23-22(25-28-20)18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3.
What are the key properties of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one?
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one has a molecular weight of 372.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one is sourced from PubChem (CID 53077346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).