trifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide

C9H12BF3N3O- — CID 114398748

IUPACtrifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide
SMILESO=c1cc(N2CCCC2)cnn1C[B-](F)(F)F
InChIInChI=1S/C9H12BF3N3O/c11-10(12,13)7-16-9(17)5-8(6-14-16)15-3-1-2-4-15/h5-6H,1-4,7H2/q-1
InChIKeyBQAYMFYMTFMQBA-UHFFFAOYSA-N
MW246.02 g/mol
LogP1.23
Rot. Bonds3

About trifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide

trifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide (PubChem CID 114398748) has the molecular formula C9H12BF3N3O- and a molecular weight of 246.02 g/mol. Its IUPAC name is trifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide
PubChem CID114398748
Molecular FormulaC9H12BF3N3O-
Molecular Weight246.02 g/mol
Exact Mass246.10
IUPAC Nametrifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide
SMILESO=c1cc(N2CCCC2)cnn1C[B-](F)(F)F
InChIInChI=1S/C9H12BF3N3O/c11-10(12,13)7-16-9(17)5-8(6-14-16)15-3-1-2-4-15/h5-6H,1-4,7H2/q-1
InChIKeyBQAYMFYMTFMQBA-UHFFFAOYSA-N
XLogP1.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.02
LogP ≤ 51.23
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-(2,2-difluoroethyl)-5-(1-pyrrolidinyl)-3(2H)-pyridazinone
CID 30937350
5-pyrrolidin-1-yl-2-(3,3,4,4-tetrafluorobutyl)pyridazin-3(2H)-one
CID 72868732
2-(5-fluoropentyl)-5-pyrrolidin-1-ylpyridazin-3(2H)-one
CID 72895285
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
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

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide (CID 114398748) is trifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide is O=c1cc(N2CCCC2)cnn1C[B-](F)(F)F.
What is the InChIKey of trifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide?
The InChIKey is BQAYMFYMTFMQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BF3N3O/c11-10(12,13)7-16-9(17)5-8(6-14-16)15-3-1-2-4-15/h5-6H,1-4,7H2/q-1.
What are the key properties of trifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide?
trifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide has a molecular weight of 246.02 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide is sourced from PubChem (CID 114398748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).