4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

C13H11F3N4O — CID 146218858

IUPAC4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCc1ccc2c(n1)CN(c1cn[nH]c(=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/h2-4H,5-6H2,1H3,(H,19,21)
InChIKeyDHLGFEGTAGSNII-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.01
Rot. Bonds1

About 4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218858) has the molecular formula C13H11F3N4O and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218858
Molecular FormulaC13H11F3N4O
Molecular Weight296.25 g/mol
Exact Mass296.09
IUPAC Name4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCc1ccc2c(n1)CN(c1cn[nH]c(=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/h2-4H,5-6H2,1H3,(H,19,21)
InChIKeyDHLGFEGTAGSNII-UHFFFAOYSA-N
XLogP2.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219503
4-pyrrolidin-1-yl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358084
4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219240
4-(4-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218714
4-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219174
4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218785
4-[(1R)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219080
4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170220592
4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219364
4-(5-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218469
benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate
CID 162624976
3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid
CID 146218924

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218858) is 4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is Cc1ccc2c(n1)CN(c1cn[nH]c(=O)c1C(F)(F)F)C2.
What is the InChIKey of 4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is DHLGFEGTAGSNII-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/h2-4H,5-6H2,1H3,(H,19,21).
What are the key properties of 4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 296.25 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).