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

C13H14F3N3O2 — CID 171492997

IUPAC7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
InChIInChI=1S/C13H14F3N3O2/c1-6(20)7-4-19(5-7)9-3-2-8-10(13(14,15)16)12(21)18-17-11(8)9/h7,9H,2-5H2,1H3,(H,18,21)
InChIKeyALELRSUTSSQXPS-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.30
Rot. Bonds2

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

7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492997) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171492997
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
InChIInChI=1S/C13H14F3N3O2/c1-6(20)7-4-19(5-7)9-3-2-8-10(13(14,15)16)12(21)18-17-11(8)9/h7,9H,2-5H2,1H3,(H,18,21)
InChIKeyALELRSUTSSQXPS-UHFFFAOYSA-N
XLogP1.30
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide
CID 171492852
7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylcyclopropanecarboxamide
CID 171492996
7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine
CID 171493120
1-(3-Methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493392
CID 171493445
CID 171493445
7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylformamide;methylcyclopropane
CID 171493459
7-[Methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492736
7-(3-Acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492742
7-(3-Acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492782
7-(3-Acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493187
7-[Methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493323
7-(Azetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493446

Frequently Asked Questions

What is the IUPAC name of 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492997) is 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CC(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.
What is the InChIKey of 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is ALELRSUTSSQXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-6(20)7-4-19(5-7)9-3-2-8-10(13(14,15)16)12(21)18-17-11(8)9/h7,9H,2-5H2,1H3,(H,18,21).
What are the key properties of 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 301.27 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).