5-[4-(2-hydroxyethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

C15H14F3N3O3 — CID 154825859

IUPAC5-[4-(2-hydroxyethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cccc(OCCO)c3C2)C1C(F)(F)F
InChIInChI=1S/C15H14F3N3O3/c16-15(17,18)13-11(6-19-20-14(13)23)21-7-9-2-1-3-12(10(9)8-21)24-5-4-22/h1-3,6,13,22H,4-5,7-8H2
InChIKeyGSQNANWQKQMXOD-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.39
Rot. Bonds4

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

5-[4-(2-hydroxyethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825859) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is 5-[4-(2-hydroxyethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-(2-hydroxyethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825859
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Name5-[4-(2-hydroxyethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cccc(OCCO)c3C2)C1C(F)(F)F
InChIInChI=1S/C15H14F3N3O3/c16-15(17,18)13-11(6-19-20-14(13)23)21-7-9-2-1-3-12(10(9)8-21)24-5-4-22/h1-3,6,13,22H,4-5,7-8H2
InChIKeyGSQNANWQKQMXOD-UHFFFAOYSA-N
XLogP2.39
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[4-(2-hydroxyethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one with MolForge

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Related Compounds

US10550105, Example 2
CID 154825669
US10550105, Example 22
CID 154825690
US10550105, Example 164
CID 154825842
US10550105, Example 170
CID 154825848
US10550105, Example 174
CID 154825852
US10550105, Example 177
CID 154825855
US10550105, Example 192
CID 154825869
US10550105, Example 193
CID 154825870
US10550105, Example 194
CID 154825871
US10550105, Example 211
CID 154825888
US10550105, Example 212
CID 154825889
US10550105, Example 213
CID 154825890

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxyethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-(2-hydroxyethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825859) is 5-[4-(2-hydroxyethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-(2-hydroxyethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-(2-hydroxyethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is O=C1N=NC=C(N2Cc3cccc(OCCO)c3C2)C1C(F)(F)F.
What is the InChIKey of 5-[4-(2-hydroxyethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is GSQNANWQKQMXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c16-15(17,18)13-11(6-19-20-14(13)23)21-7-9-2-1-3-12(10(9)8-21)24-5-4-22/h1-3,6,13,22H,4-5,7-8H2.
What are the key properties of 5-[4-(2-hydroxyethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-(2-hydroxyethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 341.29 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxyethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).