5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one

C22H20ClN3O4 — CID 126666107

IUPAC5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(OC)c(-c2nn(C(C)c3ccc(Cl)cc3)c(=O)c3c(C)noc23)c1
InChIInChI=1S/C22H20ClN3O4/c1-12-19-21(30-25-12)20(17-11-16(28-3)9-10-18(17)29-4)24-26(22(19)27)13(2)14-5-7-15(23)8-6-14/h5-11,13H,1-4H3
InChIKeyOXHUVFPHQDUIPU-UHFFFAOYSA-N
MW425.87 g/mol
LogP4.64
Rot. Bonds5

About 5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one

5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 126666107) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID126666107
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(OC)c(-c2nn(C(C)c3ccc(Cl)cc3)c(=O)c3c(C)noc23)c1
InChIInChI=1S/C22H20ClN3O4/c1-12-19-21(30-25-12)20(17-11-16(28-3)9-10-18(17)29-4)24-26(22(19)27)13(2)14-5-7-15(23)8-6-14/h5-11,13H,1-4H3
InChIKeyOXHUVFPHQDUIPU-UHFFFAOYSA-N
XLogP4.64
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 137103843
5-[1-(4-chlorophenyl)ethyl]-3-methyl-7-pyrimidin-5-yl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666030
N-[4-methyl-3-[3-methyl-4-oxo-5-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-[1,2]oxazolo[4,5-d]pyridazin-7-yl]phenyl]acetamide
CID 126666123
5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(2-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666156
7-(2,4-dimethoxyphenyl)-3-methyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666037
5-(2,5-dimethoxyphenyl)-3-methyl-1,2-oxazole-4-carbaldehyde
CID 82130831
5-(2,5-dimethoxyphenyl)-1-methyl-N-(5-methyl-1,2-oxazol-3-yl)pyrazole-3-carboxamide
CID 110674187
3-(2,5-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
CID 82371391
5-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 19332714
2-[4-(2,5-dimethoxyphenyl)-2-methyl-1,3-oxazol-5-yl]ethanamine
CID 94693410
4-chloro-6-(2,5-dimethoxyphenyl)-5-methyl-2-propan-2-ylpyrimidine
CID 80970109
2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7671843

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 126666107) is 5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is COc1ccc(OC)c(-c2nn(C(C)c3ccc(Cl)cc3)c(=O)c3c(C)noc23)c1.
What is the InChIKey of 5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is OXHUVFPHQDUIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-12-19-21(30-25-12)20(17-11-16(28-3)9-10-18(17)29-4)24-26(22(19)27)13(2)14-5-7-15(23)8-6-14/h5-11,13H,1-4H3.
What are the key properties of 5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 425.87 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 126666107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).