4-(5-fluoro-6-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

C14H9F4N3O2 — CID 146218878

IUPAC4-(5-fluoro-6-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOc1cc2cn(-c3cn[nH]c(=O)c3C(F)(F)F)cc2cc1F
InChIInChI=1S/C14H9F4N3O2/c1-23-11-3-8-6-21(5-7(8)2-9(11)15)10-4-19-20-13(22)12(10)14(16,17)18/h2-6H,1H3,(H,20,22)
InChIKeyQXFMRPHSEWAOJX-UHFFFAOYSA-N
MW327.24 g/mol
LogP2.88
Rot. Bonds2

About 4-(5-fluoro-6-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(5-fluoro-6-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218878) has the molecular formula C14H9F4N3O2 and a molecular weight of 327.24 g/mol. Its IUPAC name is 4-(5-fluoro-6-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(5-fluoro-6-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218878
Molecular FormulaC14H9F4N3O2
Molecular Weight327.24 g/mol
Exact Mass327.06
IUPAC Name4-(5-fluoro-6-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOc1cc2cn(-c3cn[nH]c(=O)c3C(F)(F)F)cc2cc1F
InChIInChI=1S/C14H9F4N3O2/c1-23-11-3-8-6-21(5-7(8)2-9(11)15)10-4-19-20-13(22)12(10)14(16,17)18/h2-6H,1H3,(H,20,22)
InChIKeyQXFMRPHSEWAOJX-UHFFFAOYSA-N
XLogP2.88
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-6-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(5-fluoro-6-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218878) is 4-(5-fluoro-6-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(5-fluoro-6-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(5-fluoro-6-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is COc1cc2cn(-c3cn[nH]c(=O)c3C(F)(F)F)cc2cc1F.
What is the InChIKey of 4-(5-fluoro-6-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is QXFMRPHSEWAOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3O2/c1-23-11-3-8-6-21(5-7(8)2-9(11)15)10-4-19-20-13(22)12(10)14(16,17)18/h2-6H,1H3,(H,20,22).
What are the key properties of 4-(5-fluoro-6-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(5-fluoro-6-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 327.24 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-6-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).