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

C21H17ClN4O4 — CID 27375113

IUPAC2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccc(Cl)cc4)no3)n2)cc1OC
InChIInChI=1S/C21H17ClN4O4/c1-28-17-9-5-14(11-18(17)29-2)16-8-10-20(27)26(24-16)12-19-23-21(25-30-19)13-3-6-15(22)7-4-13/h3-11H,12H2,1-2H3
InChIKeyNNHNKYGOJPHTHD-UHFFFAOYSA-N
MW424.84 g/mol
LogP3.68
Rot. Bonds6

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

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one (PubChem CID 27375113) has the molecular formula C21H17ClN4O4 and a molecular weight of 424.84 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one
PubChem CID27375113
Molecular FormulaC21H17ClN4O4
Molecular Weight424.84 g/mol
Exact Mass424.09
IUPAC Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccc(Cl)cc4)no3)n2)cc1OC
InChIInChI=1S/C21H17ClN4O4/c1-28-17-9-5-14(11-18(17)29-2)16-8-10-20(27)26(24-16)12-19-23-21(25-30-19)13-3-6-15(22)7-4-13/h3-11H,12H2,1-2H3
InChIKeyNNHNKYGOJPHTHD-UHFFFAOYSA-N
XLogP3.68
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
CID 27375067
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one
CID 27374981
6-(4-chlorophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077269
6-(3,4-dimethylphenyl)-2-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 27375132
2-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 27375081
6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077337
6-(3,4-dimethylphenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 27374986
1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157867
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one
CID 126769322
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 27374334
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077346
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-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one (CID 27375113) is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one is COc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccc(Cl)cc4)no3)n2)cc1OC.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one?
The InChIKey is NNHNKYGOJPHTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4/c1-28-17-9-5-14(11-18(17)29-2)16-8-10-20(27)26(24-16)12-19-23-21(25-30-19)13-3-6-15(22)7-4-13/h3-11H,12H2,1-2H3.
What are the key properties of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one?
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one has a molecular weight of 424.84 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 27375113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).