7-[2-hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C14H16F3N3O3 — CID 171493161

IUPAC7-[2-hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC(=O)CN(C)C(=CO)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C14H16F3N3O3/c1-7(22)5-20(2)10(6-21)8-3-4-9-11(14(15,16)17)13(23)19-18-12(8)9/h6,8,21H,3-5H2,1-2H3,(H,19,23)
InChIKeyBYJKUOFGBSUKNM-UHFFFAOYSA-N
MW331.29 g/mol
LogP1.74
Rot. Bonds4

About 7-[2-hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[2-hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493161) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is 7-[2-hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-[2-hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493161
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name7-[2-hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC(=O)CN(C)C(=CO)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C14H16F3N3O3/c1-7(22)5-20(2)10(6-21)8-3-4-9-11(14(15,16)17)13(23)19-18-12(8)9/h6,8,21H,3-5H2,1-2H3,(H,19,23)
InChIKeyBYJKUOFGBSUKNM-UHFFFAOYSA-N
XLogP1.74
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(1-Hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493043
7-[1-[Methyl(2-oxopropyl)amino]prop-1-enyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493325
7-[2-Hydroxy-1-(2-oxopropylamino)ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493739

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-[2-hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493161) is 7-[2-hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-[2-hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-[2-hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CC(=O)CN(C)C(=CO)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 7-[2-hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is BYJKUOFGBSUKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c1-7(22)5-20(2)10(6-21)8-3-4-9-11(14(15,16)17)13(23)19-18-12(8)9/h6,8,21H,3-5H2,1-2H3,(H,19,23).
What are the key properties of 7-[2-hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-[2-hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 331.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).