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

C12H16BF3KN3O — CID 106746473

IUPACpotassium trifluoro-[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.[K+]
InChIInChI=1S/C12H16BF3N3O.K/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;+1
InChIKeyVGFPIHAHBSGEOB-UHFFFAOYSA-N
MW325.18 g/mol
LogP-0.82
Rot. Bonds4

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

potassium trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide (PubChem CID 106746473) has the molecular formula C12H16BF3KN3O and a molecular weight of 325.18 g/mol. Its IUPAC name is potassium trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide
PubChem CID106746473
Molecular FormulaC12H16BF3KN3O
Molecular Weight325.18 g/mol
Exact Mass325.10
IUPAC Namepotassium trifluoro-[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.[K+]
InChIInChI=1S/C12H16BF3N3O.K/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;+1
InChIKeyVGFPIHAHBSGEOB-UHFFFAOYSA-N
XLogP-0.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 5-0.82
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

potassium 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
CID 106746469
2-(2-cyclopropyl-2-oxoethyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396025
2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetaldehyde
CID 114396121
2-(3-oxobutyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396028
2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396013
2-(5-hydroxyhexyl)-5-piperidin-1-ylpyridazin-3-one
CID 114397088
2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 114394198
2-[2-(methylamino)propyl]-5-piperidin-1-ylpyridazin-3-one
CID 114394668
5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074106
2-[3-(methylamino)propyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 114394517
2-[2-(4-aminopyrazol-1-yl)ethyl]-5-piperidin-1-ylpyridazin-3-one
CID 114393541
2-(2-cyclopentyl-2-hydroxyethyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114397054

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of potassium trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide (CID 106746473) is potassium trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for potassium trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for potassium 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.[K+].
What is the InChIKey of potassium trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide?
The InChIKey is VGFPIHAHBSGEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3N3O.K/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;+1.
What are the key properties of potassium trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide?
potassium trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide has a molecular weight of 325.18 g/mol, XLogP of -0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).