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

C15H14F3N3O2 — CID 154825869

IUPAC5-(4-ethoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCCOc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C15H14F3N3O2/c1-2-23-12-5-3-4-9-7-21(8-10(9)12)11-6-19-20-14(22)13(11)15(16,17)18/h3-6,13H,2,7-8H2,1H3
InChIKeyLMEHSACERMDLTK-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.41
Rot. Bonds3

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

5-(4-ethoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825869) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 5-(4-ethoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-(4-ethoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825869
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Name5-(4-ethoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCCOc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C15H14F3N3O2/c1-2-23-12-5-3-4-9-7-21(8-10(9)12)11-6-19-20-14(22)13(11)15(16,17)18/h3-6,13H,2,7-8H2,1H3
InChIKeyLMEHSACERMDLTK-UHFFFAOYSA-N
XLogP3.41
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US10550105, Example 1
CID 154825668
US10550105, Example 2
CID 154825669
US10550105, Example 3
CID 154825670
US10550105, Example 4
CID 154825671
US10550105, Example 5
CID 154825672
US10550105, Example 19
CID 154825687
US10550105, Example 20
CID 154825688
US10550105, Example 21
CID 154825689
US10550105, Example 22
CID 154825690
US10550105, Example 50
CID 154825720
US10550105, Example 54
CID 154825724
US10550105, Example 55
CID 154825725

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-(4-ethoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825869) is 5-(4-ethoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-(4-ethoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-(4-ethoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is CCOc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 5-(4-ethoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is LMEHSACERMDLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c1-2-23-12-5-3-4-9-7-21(8-10(9)12)11-6-19-20-14(22)13(11)15(16,17)18/h3-6,13H,2,7-8H2,1H3.
What are the key properties of 5-(4-ethoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-(4-ethoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 325.29 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).