6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

C17H16F3N3O3 — CID 102560996

IUPAC6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCc1nn(CC(C)(O)c2cccc(C(F)(F)F)c2)c(=O)c2noc(C)c12
InChIInChI=1S/C17H16F3N3O3/c1-9-13-10(2)26-22-14(13)15(24)23(21-9)8-16(3,25)11-5-4-6-12(7-11)17(18,19)20/h4-7,25H,8H2,1-3H3
InChIKeyJALOXDQFIQZXBX-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.93
Rot. Bonds3

About 6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (PubChem CID 102560996) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
PubChem CID102560996
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCc1nn(CC(C)(O)c2cccc(C(F)(F)F)c2)c(=O)c2noc(C)c12
InChIInChI=1S/C17H16F3N3O3/c1-9-13-10(2)26-22-14(13)15(24)23(21-9)8-16(3,25)11-5-4-6-12(7-11)17(18,19)20/h4-7,25H,8H2,1-3H3
InChIKeyJALOXDQFIQZXBX-UHFFFAOYSA-N
XLogP2.93
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (CID 102560996) is 6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is Cc1nn(CC(C)(O)c2cccc(C(F)(F)F)c2)c(=O)c2noc(C)c12.
What is the InChIKey of 6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The InChIKey is JALOXDQFIQZXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-9-13-10(2)26-22-14(13)15(24)23(21-9)8-16(3,25)11-5-4-6-12(7-11)17(18,19)20/h4-7,25H,8H2,1-3H3.
What are the key properties of 6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one has a molecular weight of 367.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 102560996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).