7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol

C27H41F3N4O3 — CID 171493223

IUPAC7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol
SMILESCC(=O)C1(C)CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCCCN(CCC)C(=CO)C1CC1
InChIInChI=1S/C14H16F3N3O2.C13H25NO/c1-7(21)13(2)5-20(6-13)9-4-3-8-10(14(15,16)17)12(22)19-18-11(8)9;1-3-5-6-10-14(9-4-2)13(11-15)12-7-8-12/h9H,3-6H2,1-2H3,(H,19,22);11-12,15H,3-10H2,1-2H3
InChIKeyPSHHJZDKVWFFMG-UHFFFAOYSA-N
MW526.64 g/mol
LogP5.38
Rot. Bonds10

About 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol

7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol (PubChem CID 171493223) has the molecular formula C27H41F3N4O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol.

Molecular Properties

Compound Name7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol
PubChem CID171493223
Molecular FormulaC27H41F3N4O3
Molecular Weight526.64 g/mol
Exact Mass526.31
IUPAC Name7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol
SMILESCC(=O)C1(C)CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCCCN(CCC)C(=CO)C1CC1
InChIInChI=1S/C14H16F3N3O2.C13H25NO/c1-7(21)13(2)5-20(6-13)9-4-3-8-10(14(15,16)17)12(22)19-18-11(8)9;1-3-5-6-10-14(9-4-2)13(11-15)12-7-8-12/h9H,3-6H2,1-2H3,(H,19,22);11-12,15H,3-10H2,1-2H3
InChIKeyPSHHJZDKVWFFMG-UHFFFAOYSA-N
XLogP5.38
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol
CID 171493432
7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylformamide;methylcyclopropane
CID 171493459

Frequently Asked Questions

What is the IUPAC name of 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol?
The IUPAC name of 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol (CID 171493223) is 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol.
What is the SMILES notation for 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol?
The canonical SMILES for 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol is CC(=O)C1(C)CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCCCN(CCC)C(=CO)C1CC1.
What is the InChIKey of 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol?
The InChIKey is PSHHJZDKVWFFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2.C13H25NO/c1-7(21)13(2)5-20(6-13)9-4-3-8-10(14(15,16)17)12(22)19-18-11(8)9;1-3-5-6-10-14(9-4-2)13(11-15)12-7-8-12/h9H,3-6H2,1-2H3,(H,19,22);11-12,15H,3-10H2,1-2H3.
What are the key properties of 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol?
7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol has a molecular weight of 526.64 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol is sourced from PubChem (CID 171493223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).