trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide

C11H16BF3N3O2- — CID 114398776

IUPACtrifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
SMILESCOC1CCN(c2cnn(C[B-](F)(F)F)c(=O)c2)CC1
InChIInChI=1S/C11H16BF3N3O2/c1-20-10-2-4-17(5-3-10)9-6-11(19)18(16-7-9)8-12(13,14)15/h6-7,10H,2-5,8H2,1H3/q-1
InChIKeyPRDWPSGAAHGSHT-UHFFFAOYSA-N
MW290.07 g/mol
LogP1.25
Rot. Bonds4

About trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide

trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide (PubChem CID 114398776) has the molecular formula C11H16BF3N3O2- and a molecular weight of 290.07 g/mol. Its IUPAC name is trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
PubChem CID114398776
Molecular FormulaC11H16BF3N3O2-
Molecular Weight290.07 g/mol
Exact Mass290.13
IUPAC Nametrifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
SMILESCOC1CCN(c2cnn(C[B-](F)(F)F)c(=O)c2)CC1
InChIInChI=1S/C11H16BF3N3O2/c1-20-10-2-4-17(5-3-10)9-6-11(19)18(16-7-9)8-12(13,14)15/h6-7,10H,2-5,8H2,1H3/q-1
InChIKeyPRDWPSGAAHGSHT-UHFFFAOYSA-N
XLogP1.25
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide
CID 106746474
Trifluoro-[3-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
CID 113872707
Trifluoro-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]boranuide
CID 114398756
Trifluoro-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
CID 114398769
[4-(2,2-Dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]methyl-trifluoroboranuide
CID 114398773
Trifluoro-[[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
CID 114398778
2-[(2R)-2-hydroxypropyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 104920980
2-[(2S)-2-hydroxypropyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 104920981
Potassium trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide
CID 106746473
2-(3-Chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 113579413
2-(2-Bromoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 113579414
5-(4-Methoxypiperidin-1-yl)-2-(oxiran-2-ylmethyl)pyridazin-3-one
CID 113579508

Frequently Asked Questions

What is the IUPAC name of trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide?
The IUPAC name of trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide (CID 114398776) is trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide.
What is the SMILES notation for trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide?
The canonical SMILES for trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide is COC1CCN(c2cnn(C[B-](F)(F)F)c(=O)c2)CC1.
What is the InChIKey of trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide?
The InChIKey is PRDWPSGAAHGSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BF3N3O2/c1-20-10-2-4-17(5-3-10)9-6-11(19)18(16-7-9)8-12(13,14)15/h6-7,10H,2-5,8H2,1H3/q-1.
What are the key properties of trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide?
trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide has a molecular weight of 290.07 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide is sourced from PubChem (CID 114398776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).