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

C14H10F3N3O2 — CID 146218469

IUPAC4-(5-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOc1ccc2cn(-c3cn[nH]c(=O)c3C(F)(F)F)cc2c1
InChIInChI=1S/C14H10F3N3O2/c1-22-10-3-2-8-6-20(7-9(8)4-10)11-5-18-19-13(21)12(11)14(15,16)17/h2-7H,1H3,(H,19,21)
InChIKeyQRWFYWAUEYRLPI-UHFFFAOYSA-N
MW309.25 g/mol
LogP2.74
Rot. Bonds2

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

4-(5-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218469) has the molecular formula C14H10F3N3O2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 4-(5-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(5-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218469
Molecular FormulaC14H10F3N3O2
Molecular Weight309.25 g/mol
Exact Mass309.07
IUPAC Name4-(5-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOc1ccc2cn(-c3cn[nH]c(=O)c3C(F)(F)F)cc2c1
InChIInChI=1S/C14H10F3N3O2/c1-22-10-3-2-8-6-20(7-9(8)4-10)11-5-18-19-13(21)12(11)14(15,16)17/h2-7H,1H3,(H,19,21)
InChIKeyQRWFYWAUEYRLPI-UHFFFAOYSA-N
XLogP2.74
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(5-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218469) is 4-(5-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(5-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(5-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is COc1ccc2cn(-c3cn[nH]c(=O)c3C(F)(F)F)cc2c1.
What is the InChIKey of 4-(5-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is QRWFYWAUEYRLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2/c1-22-10-3-2-8-6-20(7-9(8)4-10)11-5-18-19-13(21)12(11)14(15,16)17/h2-7H,1H3,(H,19,21).
What are the key properties of 4-(5-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(5-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 309.25 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).