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

C22H18F3N3O4 — CID 126666094

IUPAC7-(2,4-dimethoxyphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(-c2nn(Cc3ccc(C(F)(F)F)cc3)c(=O)c3c(C)noc23)c(OC)c1
InChIInChI=1S/C22H18F3N3O4/c1-12-18-20(32-27-12)19(16-9-8-15(30-2)10-17(16)31-3)26-28(21(18)29)11-13-4-6-14(7-5-13)22(23,24)25/h4-10H,11H2,1-3H3
InChIKeyWHOXDJFXXRUECL-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.44
Rot. Bonds5

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

7-(2,4-dimethoxyphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 126666094) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is 7-(2,4-dimethoxyphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-(2,4-dimethoxyphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID126666094
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name7-(2,4-dimethoxyphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(-c2nn(Cc3ccc(C(F)(F)F)cc3)c(=O)c3c(C)noc23)c(OC)c1
InChIInChI=1S/C22H18F3N3O4/c1-12-18-20(32-27-12)19(16-9-8-15(30-2)10-17(16)31-3)26-28(21(18)29)11-13-4-6-14(7-5-13)22(23,24)25/h4-10H,11H2,1-3H3
InChIKeyWHOXDJFXXRUECL-UHFFFAOYSA-N
XLogP4.44
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(2,4-dimethoxyphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[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 7-(2,4-dimethoxyphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-(2,4-dimethoxyphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 126666094) is 7-(2,4-dimethoxyphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-(2,4-dimethoxyphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-(2,4-dimethoxyphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one is COc1ccc(-c2nn(Cc3ccc(C(F)(F)F)cc3)c(=O)c3c(C)noc23)c(OC)c1.
What is the InChIKey of 7-(2,4-dimethoxyphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is WHOXDJFXXRUECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c1-12-18-20(32-27-12)19(16-9-8-15(30-2)10-17(16)31-3)26-28(21(18)29)11-13-4-6-14(7-5-13)22(23,24)25/h4-10H,11H2,1-3H3.
What are the key properties of 7-(2,4-dimethoxyphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
7-(2,4-dimethoxyphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 445.40 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dimethoxyphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 126666094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).