5-[2-(2-hydroxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

C14H13F3N4O3 — CID 154825987

IUPAC5-[2-(2-hydroxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3ccc(OCCO)nc3C2)C1C(F)(F)F
InChIInChI=1S/C14H13F3N4O3/c15-14(16,17)12-10(5-18-20-13(12)23)21-6-8-1-2-11(24-4-3-22)19-9(8)7-21/h1-2,5,12,22H,3-4,6-7H2
InChIKeyLNYWNGXTIVBNJG-UHFFFAOYSA-N
MW342.28 g/mol
LogP1.78
Rot. Bonds4

About 5-[2-(2-hydroxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

5-[2-(2-hydroxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825987) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is 5-[2-(2-hydroxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[2-(2-hydroxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825987
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name5-[2-(2-hydroxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3ccc(OCCO)nc3C2)C1C(F)(F)F
InChIInChI=1S/C14H13F3N4O3/c15-14(16,17)12-10(5-18-20-13(12)23)21-6-8-1-2-11(24-4-3-22)19-9(8)7-21/h1-2,5,12,22H,3-4,6-7H2
InChIKeyLNYWNGXTIVBNJG-UHFFFAOYSA-N
XLogP1.78
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-hydroxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[2-(2-hydroxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825987) is 5-[2-(2-hydroxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[2-(2-hydroxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[2-(2-hydroxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is O=C1N=NC=C(N2Cc3ccc(OCCO)nc3C2)C1C(F)(F)F.
What is the InChIKey of 5-[2-(2-hydroxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is LNYWNGXTIVBNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c15-14(16,17)12-10(5-18-20-13(12)23)21-6-8-1-2-11(24-4-3-22)19-9(8)7-21/h1-2,5,12,22H,3-4,6-7H2.
What are the key properties of 5-[2-(2-hydroxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[2-(2-hydroxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 342.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-hydroxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).