trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide

C12H16BF3N3O- — CID 106746474

IUPACtrifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1ncc(N2CCCCC2)cc1=O)[B-](F)(F)F
InChIInChI=1S/C12H16BF3N3O/c1-10(13(14,15)16)9-19-12(20)7-11(8-17-19)18-5-3-2-4-6-18/h7-8H,1-6,9H2/q-1
InChIKeyABXSYKIHHGBUED-UHFFFAOYSA-N
MW286.09 g/mol
LogP2.18
Rot. Bonds4

About trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide

trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide (PubChem CID 106746474) has the molecular formula C12H16BF3N3O- and a molecular weight of 286.09 g/mol. Its IUPAC name is trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide
PubChem CID106746474
Molecular FormulaC12H16BF3N3O-
Molecular Weight286.09 g/mol
Exact Mass286.13
IUPAC Nametrifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1ncc(N2CCCCC2)cc1=O)[B-](F)(F)F
InChIInChI=1S/C12H16BF3N3O/c1-10(13(14,15)16)9-19-12(20)7-11(8-17-19)18-5-3-2-4-6-18/h7-8H,1-6,9H2/q-1
InChIKeyABXSYKIHHGBUED-UHFFFAOYSA-N
XLogP2.18
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.09
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-2-buten-1-yl)-5-(1-piperidinyl)-3(2H)-pyridazinone
CID 29023190
Trifluoro-[3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide
CID 106746468
3-[4-(Dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
CID 106746470
3-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
CID 106746478
3-[4-(Diethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
CID 106746480
Trifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
CID 106746482
Trifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide
CID 114398748
Trifluoro-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]boranuide
CID 114398756
Trifluoro-[[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
CID 114398758
[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide
CID 114398763
[4-(Diethylamino)-6-oxopyridazin-1-yl]methyl-trifluoroboranuide
CID 114398765
Trifluoro-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
CID 114398769

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide (CID 106746474) is trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide is C=C(Cn1ncc(N2CCCCC2)cc1=O)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide?
The InChIKey is ABXSYKIHHGBUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3N3O/c1-10(13(14,15)16)9-19-12(20)7-11(8-17-19)18-5-3-2-4-6-18/h7-8H,1-6,9H2/q-1.
What are the key properties of trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide?
trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide has a molecular weight of 286.09 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).