3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one

C21H18N4O2 — CID 53135243

IUPAC3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one
SMILESCc1cccc(-n2ccc(=O)c(-c3nc(-c4ccc(C)c(C)c4)no3)n2)c1
InChIInChI=1S/C21H18N4O2/c1-13-5-4-6-17(11-13)25-10-9-18(26)19(23-25)21-22-20(24-27-21)16-8-7-14(2)15(3)12-16/h4-12H,1-3H3
InChIKeyQGMMKXMHYICFDF-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.87
Rot. Bonds3

About 3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one

3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one (PubChem CID 53135243) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one
PubChem CID53135243
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one
SMILESCc1cccc(-n2ccc(=O)c(-c3nc(-c4ccc(C)c(C)c4)no3)n2)c1
InChIInChI=1S/C21H18N4O2/c1-13-5-4-6-17(11-13)25-10-9-18(26)19(23-25)21-22-20(24-27-21)16-8-7-14(2)15(3)12-16/h4-12H,1-3H3
InChIKeyQGMMKXMHYICFDF-UHFFFAOYSA-N
XLogP3.87
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one?
The IUPAC name of 3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one (CID 53135243) is 3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one is Cc1cccc(-n2ccc(=O)c(-c3nc(-c4ccc(C)c(C)c4)no3)n2)c1.
What is the InChIKey of 3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one?
The InChIKey is QGMMKXMHYICFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-13-5-4-6-17(11-13)25-10-9-18(26)19(23-25)21-22-20(24-27-21)16-8-7-14(2)15(3)12-16/h4-12H,1-3H3.
What are the key properties of 3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one?
3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one has a molecular weight of 358.40 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylphenyl)pyridazin-4-one is sourced from PubChem (CID 53135243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).