1-(3-methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C20H32F3N3O2 — CID 171493392

IUPAC1-(3-methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC(=O)C1(C)CNC1.CCC(C)CC.O=c1[nH]nc2c(c1C(F)(F)F)CCC2
InChIInChI=1S/C8H7F3N2O.C6H11NO.C6H14/c9-8(10,11)6-4-2-1-3-5(4)12-13-7(6)14;1-5(8)6(2)3-7-4-6;1-4-6(3)5-2/h1-3H2,(H,13,14);7H,3-4H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyKLHDHIWCDPBEPV-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.90
Rot. Bonds3

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

1-(3-methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493392) has the molecular formula C20H32F3N3O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-(3-methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name1-(3-methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493392
Molecular FormulaC20H32F3N3O2
Molecular Weight403.49 g/mol
Exact Mass403.24
IUPAC Name1-(3-methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC(=O)C1(C)CNC1.CCC(C)CC.O=c1[nH]nc2c(c1C(F)(F)F)CCC2
InChIInChI=1S/C8H7F3N2O.C6H11NO.C6H14/c9-8(10,11)6-4-2-1-3-5(4)12-13-7(6)14;1-5(8)6(2)3-7-4-6;1-4-6(3)5-2/h1-3H2,(H,13,14);7H,3-4H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyKLHDHIWCDPBEPV-UHFFFAOYSA-N
XLogP3.90
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
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-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine
CID 171493120
Ethane;3-ethenyl-3-methylazetidine;2-methylbutane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493500
7-(3-Acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492782
7-(3-Acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492997

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 1-(3-methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493392) is 1-(3-methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 1-(3-methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 1-(3-methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CC(=O)C1(C)CNC1.CCC(C)CC.O=c1[nH]nc2c(c1C(F)(F)F)CCC2.
What is the InChIKey of 1-(3-methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is KLHDHIWCDPBEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O.C6H11NO.C6H14/c9-8(10,11)6-4-2-1-3-5(4)12-13-7(6)14;1-5(8)6(2)3-7-4-6;1-4-6(3)5-2/h1-3H2,(H,13,14);7H,3-4H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 1-(3-methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
1-(3-methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 403.49 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylazetidin-3-yl)ethanone;3-methylpentane;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).