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

C10H15BF3N4O- — CID 114398758

IUPACtrifluoro-[[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
SMILESCN1CCN(c2cnn(C[B-](F)(F)F)c(=O)c2)CC1
InChIInChI=1S/C10H15BF3N4O/c1-16-2-4-17(5-3-16)9-6-10(19)18(15-7-9)8-11(12,13)14/h6-7H,2-5,8H2,1H3/q-1
InChIKeyIUMDLUOKVHFLKL-UHFFFAOYSA-N
MW275.06 g/mol
LogP0.38
Rot. Bonds3

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

trifluoro-[[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide (PubChem CID 114398758) has the molecular formula C10H15BF3N4O- and a molecular weight of 275.06 g/mol. Its IUPAC name is trifluoro-[[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
PubChem CID114398758
Molecular FormulaC10H15BF3N4O-
Molecular Weight275.06 g/mol
Exact Mass275.13
IUPAC Nametrifluoro-[[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
SMILESCN1CCN(c2cnn(C[B-](F)(F)F)c(=O)c2)CC1
InChIInChI=1S/C10H15BF3N4O/c1-16-2-4-17(5-3-16)9-6-10(19)18(15-7-9)8-11(12,13)14/h6-7H,2-5,8H2,1H3/q-1
InChIKeyIUMDLUOKVHFLKL-UHFFFAOYSA-N
XLogP0.38
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.06
LogP ≤ 50.38
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-butyn-1-yl)-5-(4-methyl-1-piperazinyl)-3(2H)-pyridazinone
CID 29027947
3-[4-(Dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
CID 106746470
Trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide
CID 106746474
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
[4-(Dimethylamino)-6-oxopyridazin-1-yl]methyl-trifluoroboranuide
CID 114398751
Trifluoro-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]boranuide
CID 114398756
[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide
CID 114398763
[4-(Diethylamino)-6-oxopyridazin-1-yl]methyl-trifluoroboranuide
CID 114398765
Trifluoro-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide
CID 114398771
2-Methyl-5-(piperazin-1-yl)pyridazin-3(2H)-one
CID 28065107

Frequently Asked Questions

What is the IUPAC name of trifluoro-[[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide?
The IUPAC name of trifluoro-[[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide (CID 114398758) is trifluoro-[[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide.
What is the SMILES notation for trifluoro-[[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide?
The canonical SMILES for trifluoro-[[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide is CN1CCN(c2cnn(C[B-](F)(F)F)c(=O)c2)CC1.
What is the InChIKey of trifluoro-[[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide?
The InChIKey is IUMDLUOKVHFLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BF3N4O/c1-16-2-4-17(5-3-16)9-6-10(19)18(15-7-9)8-11(12,13)14/h6-7H,2-5,8H2,1H3/q-1.
What are the key properties of trifluoro-[[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide?
trifluoro-[[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide has a molecular weight of 275.06 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide is sourced from PubChem (CID 114398758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).