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

C13H14F3N3O3 — CID 171493739

IUPAC7-[2-hydroxy-1-(2-oxopropylamino)ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC(=O)CNC(=CO)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C13H14F3N3O3/c1-6(21)4-17-9(5-20)7-2-3-8-10(13(14,15)16)12(22)19-18-11(7)8/h5,7,17,20H,2-4H2,1H3,(H,19,22)
InChIKeyWMXUGIKNXZDXSB-UHFFFAOYSA-N
MW317.27 g/mol
LogP1.40
Rot. Bonds4

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

7-[2-hydroxy-1-(2-oxopropylamino)ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493739) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is 7-[2-hydroxy-1-(2-oxopropylamino)ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-[2-hydroxy-1-(2-oxopropylamino)ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493739
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name7-[2-hydroxy-1-(2-oxopropylamino)ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC(=O)CNC(=CO)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C13H14F3N3O3/c1-6(21)4-17-9(5-20)7-2-3-8-10(13(14,15)16)12(22)19-18-11(7)8/h5,7,17,20H,2-4H2,1H3,(H,19,22)
InChIKeyWMXUGIKNXZDXSB-UHFFFAOYSA-N
XLogP1.40
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.40
H-Bond Donors ≤ 53
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-[2-Hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493161
7-[1-[Methyl(2-oxopropyl)amino]prop-1-enyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493325

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-1-(2-oxopropylamino)ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-[2-hydroxy-1-(2-oxopropylamino)ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493739) is 7-[2-hydroxy-1-(2-oxopropylamino)ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-[2-hydroxy-1-(2-oxopropylamino)ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-[2-hydroxy-1-(2-oxopropylamino)ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CC(=O)CNC(=CO)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 7-[2-hydroxy-1-(2-oxopropylamino)ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is WMXUGIKNXZDXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-6(21)4-17-9(5-20)7-2-3-8-10(13(14,15)16)12(22)19-18-11(7)8/h5,7,17,20H,2-4H2,1H3,(H,19,22).
What are the key properties of 7-[2-hydroxy-1-(2-oxopropylamino)ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-[2-hydroxy-1-(2-oxopropylamino)ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 317.27 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-1-(2-oxopropylamino)ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).