2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one

C21H18N4O4 — CID 27375067

IUPAC2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
SMILESCOc1ccc(-c2noc(Cn3nc(-c4ccccc4)ccc3=O)n2)cc1OC
InChIInChI=1S/C21H18N4O4/c1-27-17-10-8-15(12-18(17)28-2)21-22-19(29-24-21)13-25-20(26)11-9-16(23-25)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3
InChIKeyWCEOBYJRYRXFGZ-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.03
Rot. Bonds6

About 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one

2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one (PubChem CID 27375067) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
PubChem CID27375067
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
SMILESCOc1ccc(-c2noc(Cn3nc(-c4ccccc4)ccc3=O)n2)cc1OC
InChIInChI=1S/C21H18N4O4/c1-27-17-10-8-15(12-18(17)28-2)21-22-19(29-24-21)13-25-20(26)11-9-16(23-25)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3
InChIKeyWCEOBYJRYRXFGZ-UHFFFAOYSA-N
XLogP3.03
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one
CID 27375113
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one
CID 27374981
2-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 27375081
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
CID 87023120
6-(3,4-dimethylphenyl)-2-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 27375132
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077346
6-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077316
6-(4-bromophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077308
6-(3,4-dimethylphenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 27374986
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 27374334
2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 27375095
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 27374332

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one (CID 27375067) is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one is COc1ccc(-c2noc(Cn3nc(-c4ccccc4)ccc3=O)n2)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one?
The InChIKey is WCEOBYJRYRXFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-27-17-10-8-15(12-18(17)28-2)21-22-19(29-24-21)13-25-20(26)11-9-16(23-25)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3.
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one?
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one has a molecular weight of 390.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 27375067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).