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

C21H15F4N3O3 — CID 126666156

IUPAC5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(2-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccccc1-c1nn(Cc2cc(C(F)(F)F)ccc2F)c(=O)c2c(C)noc12
InChIInChI=1S/C21H15F4N3O3/c1-11-17-19(31-27-11)18(14-5-3-4-6-16(14)30-2)26-28(20(17)29)10-12-9-13(21(23,24)25)7-8-15(12)22/h3-9H,10H2,1-2H3
InChIKeyASNGPVQDSXTLSJ-UHFFFAOYSA-N
MW433.36 g/mol
LogP4.57
Rot. Bonds4

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

5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(2-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 126666156) has the molecular formula C21H15F4N3O3 and a molecular weight of 433.36 g/mol. Its IUPAC name is 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(2-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(2-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID126666156
Molecular FormulaC21H15F4N3O3
Molecular Weight433.36 g/mol
Exact Mass433.10
IUPAC Name5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(2-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccccc1-c1nn(Cc2cc(C(F)(F)F)ccc2F)c(=O)c2c(C)noc12
InChIInChI=1S/C21H15F4N3O3/c1-11-17-19(31-27-11)18(14-5-3-4-6-16(14)30-2)26-28(20(17)29)10-12-9-13(21(23,24)25)7-8-15(12)22/h3-9H,10H2,1-2H3
InChIKeyASNGPVQDSXTLSJ-UHFFFAOYSA-N
XLogP4.57
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(2-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(2-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 126666156) is 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(2-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(2-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(2-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is COc1ccccc1-c1nn(Cc2cc(C(F)(F)F)ccc2F)c(=O)c2c(C)noc12.
What is the InChIKey of 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(2-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is ASNGPVQDSXTLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O3/c1-11-17-19(31-27-11)18(14-5-3-4-6-16(14)30-2)26-28(20(17)29)10-12-9-13(21(23,24)25)7-8-15(12)22/h3-9H,10H2,1-2H3.
What are the key properties of 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(2-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(2-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 433.36 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(2-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 126666156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).