2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one

C22H18N4O4 — CID 50843751

IUPAC2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-c2ccc(=O)n(CCc3nc(-c4ccc5c(c4)OCO5)no3)n2)cc1
InChIInChI=1S/C22H18N4O4/c1-14-2-4-15(5-3-14)17-7-9-21(27)26(24-17)11-10-20-23-22(25-30-20)16-6-8-18-19(12-16)29-13-28-18/h2-9,12H,10-11,13H2,1H3
InChIKeyUANHBEYRASICQF-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.24
Rot. Bonds5

About 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one

2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one (PubChem CID 50843751) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one
PubChem CID50843751
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-c2ccc(=O)n(CCc3nc(-c4ccc5c(c4)OCO5)no3)n2)cc1
InChIInChI=1S/C22H18N4O4/c1-14-2-4-15(5-3-14)17-7-9-21(27)26(24-17)11-10-20-23-22(25-30-20)16-6-8-18-19(12-16)29-13-28-18/h2-9,12H,10-11,13H2,1H3
InChIKeyUANHBEYRASICQF-UHFFFAOYSA-N
XLogP3.24
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one?
The IUPAC name of 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one (CID 50843751) is 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one?
The canonical SMILES for 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one is Cc1ccc(-c2ccc(=O)n(CCc3nc(-c4ccc5c(c4)OCO5)no3)n2)cc1.
What is the InChIKey of 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one?
The InChIKey is UANHBEYRASICQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-14-2-4-15(5-3-14)17-7-9-21(27)26(24-17)11-10-20-23-22(25-30-20)16-6-8-18-19(12-16)29-13-28-18/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one?
2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one has a molecular weight of 402.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one is sourced from PubChem (CID 50843751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).