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

C15H15F3N4O3 — CID 154825986

IUPAC5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCOCCOc1ccc2c(n1)CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C15H15F3N4O3/c1-24-4-5-25-12-3-2-9-7-22(8-10(9)20-12)11-6-19-21-14(23)13(11)15(16,17)18/h2-3,6,13H,4-5,7-8H2,1H3
InChIKeyQUEWKSHSUGBVBY-UHFFFAOYSA-N
MW356.30 g/mol
LogP2.43
Rot. Bonds5

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

5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825986) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is 5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825986
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCOCCOc1ccc2c(n1)CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C15H15F3N4O3/c1-24-4-5-25-12-3-2-9-7-22(8-10(9)20-12)11-6-19-21-14(23)13(11)15(16,17)18/h2-3,6,13H,4-5,7-8H2,1H3
InChIKeyQUEWKSHSUGBVBY-UHFFFAOYSA-N
XLogP2.43
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825986) is 5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is COCCOc1ccc2c(n1)CN(C1=CN=NC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is QUEWKSHSUGBVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c1-24-4-5-25-12-3-2-9-7-22(8-10(9)20-12)11-6-19-21-14(23)13(11)15(16,17)18/h2-3,6,13H,4-5,7-8H2,1H3.
What are the key properties of 5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 356.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).