5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one

C22H23N3O2 — CID 14472867

IUPAC5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1ccc(C2=NN(C)C(=O)C3C(c4c(C)cc(C)cc4C)=NOC23)cc1
InChIInChI=1S/C22H23N3O2/c1-12-6-8-16(9-7-12)19-21-18(22(26)25(5)23-19)20(24-27-21)17-14(3)10-13(2)11-15(17)4/h6-11,18,21H,1-5H3
InChIKeyLIAHDRQKETWCJV-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.52
Rot. Bonds2

About 5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one

5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 14472867) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID14472867
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1ccc(C2=NN(C)C(=O)C3C(c4c(C)cc(C)cc4C)=NOC23)cc1
InChIInChI=1S/C22H23N3O2/c1-12-6-8-16(9-7-12)19-21-18(22(26)25(5)23-19)20(24-27-21)17-14(3)10-13(2)11-15(17)4/h6-11,18,21H,1-5H3
InChIKeyLIAHDRQKETWCJV-UHFFFAOYSA-N
XLogP3.52
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-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 5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 14472867) is 5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one is Cc1ccc(C2=NN(C)C(=O)C3C(c4c(C)cc(C)cc4C)=NOC23)cc1.
What is the InChIKey of 5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is LIAHDRQKETWCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-12-6-8-16(9-7-12)19-21-18(22(26)25(5)23-19)20(24-27-21)17-14(3)10-13(2)11-15(17)4/h6-11,18,21H,1-5H3.
What are the key properties of 5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 361.45 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 14472867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).