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

C13H11F3N4O2 — CID 154826012

IUPAC5-(4-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCOc1ccnc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C13H11F3N4O2/c1-22-10-2-3-17-8-6-20(5-7(8)10)9-4-18-19-12(21)11(9)13(14,15)16/h2-4,11H,5-6H2,1H3
InChIKeyWIVGUIHQXHOVBG-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.42
Rot. Bonds2

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

5-(4-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154826012) has the molecular formula C13H11F3N4O2 and a molecular weight of 312.25 g/mol. Its IUPAC name is 5-(4-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154826012
Molecular FormulaC13H11F3N4O2
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC Name5-(4-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCOc1ccnc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C13H11F3N4O2/c1-22-10-2-3-17-8-6-20(5-7(8)10)9-4-18-19-12(21)11(9)13(14,15)16/h2-4,11H,5-6H2,1H3
InChIKeyWIVGUIHQXHOVBG-UHFFFAOYSA-N
XLogP2.42
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-(4-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154826012) is 5-(4-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-(4-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-(4-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is COc1ccnc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 5-(4-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is WIVGUIHQXHOVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O2/c1-22-10-2-3-17-8-6-20(5-7(8)10)9-4-18-19-12(21)11(9)13(14,15)16/h2-4,11H,5-6H2,1H3.
What are the key properties of 5-(4-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-(4-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 312.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154826012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).