5-(1-ethyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one

C15H14F3N3O — CID 154825985

IUPAC5-(1-ethyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCCC1c2ccccc2CN1C1=CN=NC(=O)C1C(F)(F)F
InChIInChI=1S/C15H14F3N3O/c1-2-11-10-6-4-3-5-9(10)8-21(11)12-7-19-20-14(22)13(12)15(16,17)18/h3-7,11,13H,2,8H2,1H3
InChIKeyVCLNJXKOJBUOAI-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.97
Rot. Bonds2

About 5-(1-ethyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one

5-(1-ethyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825985) has the molecular formula C15H14F3N3O and a molecular weight of 309.29 g/mol. Its IUPAC name is 5-(1-ethyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-(1-ethyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825985
Molecular FormulaC15H14F3N3O
Molecular Weight309.29 g/mol
Exact Mass309.11
IUPAC Name5-(1-ethyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCCC1c2ccccc2CN1C1=CN=NC(=O)C1C(F)(F)F
InChIInChI=1S/C15H14F3N3O/c1-2-11-10-6-4-3-5-9(10)8-21(11)12-7-19-20-14(22)13(12)15(16,17)18/h3-7,11,13H,2,8H2,1H3
InChIKeyVCLNJXKOJBUOAI-UHFFFAOYSA-N
XLogP3.97
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

US10550105, Example 160
CID 154825838
US10550105, Example 169
CID 154825847
US10550105, Example 178
CID 154825856
US10550105, Example 180
CID 154825858
US10550105, Example 265
CID 154825942
US10550105, Example 322
CID 154825997
US10550105, Example 327
CID 154826002
US10550105, Example 221
CID 154825898
US10550105, Example 262
CID 154825939
US10550105, Example 264
CID 154825941
US10550105, Example 275
CID 154825952
US10550105, Example 276
CID 154825953

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-(1-ethyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825985) is 5-(1-ethyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-(1-ethyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-(1-ethyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is CCC1c2ccccc2CN1C1=CN=NC(=O)C1C(F)(F)F.
What is the InChIKey of 5-(1-ethyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is VCLNJXKOJBUOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O/c1-2-11-10-6-4-3-5-9(10)8-21(11)12-7-19-20-14(22)13(12)15(16,17)18/h3-7,11,13H,2,8H2,1H3.
What are the key properties of 5-(1-ethyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-(1-ethyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 309.29 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).