7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C13H14F3N3O3 — CID 171493480

IUPAC7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC(=O)C1(O)CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
InChIInChI=1S/C13H14F3N3O3/c1-6(20)12(22)4-19(5-12)8-3-2-7-9(13(14,15)16)11(21)18-17-10(7)8/h8,22H,2-5H2,1H3,(H,18,21)
InChIKeyXIFGNPMLZLOHJM-UHFFFAOYSA-N
MW317.27 g/mol
LogP0.41
Rot. Bonds2

About 7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493480) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is 7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493480
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC(=O)C1(O)CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
InChIInChI=1S/C13H14F3N3O3/c1-6(20)12(22)4-19(5-12)8-3-2-7-9(13(14,15)16)11(21)18-17-10(7)8/h8,22H,2-5H2,1H3,(H,18,21)
InChIKeyXIFGNPMLZLOHJM-UHFFFAOYSA-N
XLogP0.41
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one with MolForge

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Related Compounds

7-[Methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492736
7-(3-Acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492782
7-[3-Hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492947
7-(3-Acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492997
3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide
CID 171493005
7-[Methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493671

Frequently Asked Questions

What is the IUPAC name of 7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493480) is 7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CC(=O)C1(O)CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.
What is the InChIKey of 7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is XIFGNPMLZLOHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-6(20)12(22)4-19(5-12)8-3-2-7-9(13(14,15)16)11(21)18-17-10(7)8/h8,22H,2-5H2,1H3,(H,18,21).
What are the key properties of 7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 317.27 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).