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

C11H16BF3KN3O2 — CID 114398775

IUPACpotassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
SMILESCOC1CCN(c2cnn(C[B-](F)(F)F)c(=O)c2)CC1.[K+]
InChIInChI=1S/C11H16BF3N3O2.K/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;+1
InChIKeyYWMLFJDXXXUDMW-UHFFFAOYSA-N
MW329.17 g/mol
LogP-1.75
Rot. Bonds4

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

potassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide (PubChem CID 114398775) has the molecular formula C11H16BF3KN3O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is potassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
PubChem CID114398775
Molecular FormulaC11H16BF3KN3O2
Molecular Weight329.17 g/mol
Exact Mass329.09
IUPAC Namepotassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
SMILESCOC1CCN(c2cnn(C[B-](F)(F)F)c(=O)c2)CC1.[K+]
InChIInChI=1S/C11H16BF3N3O2.K/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;+1
InChIKeyYWMLFJDXXXUDMW-UHFFFAOYSA-N
XLogP-1.75
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 5-1.75
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

2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 103065891
2-(2-azidoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 114396859
5-(4-methoxypiperidin-1-yl)-2-(pyrrolidin-3-ylmethyl)pyridazin-3-one
CID 114395969
2-(3-hydroxybutyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 114396739
2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 114394487
2-(3-amino-2-methylpropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 114393796
2-[(2R)-2-aminopropyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 104920927
methyl 3-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]propanoate
CID 114394179
2-(5-hydroxyhexyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 114397171
5-(3-methoxypyrrolidin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 102819951
2-amino-3-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 114394188
propan-2-yl 2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate
CID 114394176

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide?
The IUPAC name of potassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide (CID 114398775) is potassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide.
What is the SMILES notation for potassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide?
The canonical SMILES for potassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide is COC1CCN(c2cnn(C[B-](F)(F)F)c(=O)c2)CC1.[K+].
What is the InChIKey of potassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide?
The InChIKey is YWMLFJDXXXUDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BF3N3O2.K/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;+1.
What are the key properties of potassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide?
potassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide has a molecular weight of 329.17 g/mol, XLogP of -1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide is sourced from PubChem (CID 114398775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).