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

C13H11F3N4O — CID 154825995

IUPAC5-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCc1ccc2c(n1)CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C13H11F3N4O/c1-7-2-3-8-5-20(6-9(8)18-7)10-4-17-19-12(21)11(10)13(14,15)16/h2-4,11H,5-6H2,1H3
InChIKeyUYBGNIFYUUEKPE-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.72
Rot. Bonds1

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

5-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825995) has the molecular formula C13H11F3N4O and a molecular weight of 296.25 g/mol. Its IUPAC name is 5-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825995
Molecular FormulaC13H11F3N4O
Molecular Weight296.25 g/mol
Exact Mass296.09
IUPAC Name5-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCc1ccc2c(n1)CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C13H11F3N4O/c1-7-2-3-8-5-20(6-9(8)18-7)10-4-17-19-12(21)11(10)13(14,15)16/h2-4,11H,5-6H2,1H3
InChIKeyUYBGNIFYUUEKPE-UHFFFAOYSA-N
XLogP2.72
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825995) is 5-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is Cc1ccc2c(n1)CN(C1=CN=NC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 5-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is UYBGNIFYUUEKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O/c1-7-2-3-8-5-20(6-9(8)18-7)10-4-17-19-12(21)11(10)13(14,15)16/h2-4,11H,5-6H2,1H3.
What are the key properties of 5-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 296.25 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).