[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide

C8H12BF3N3O- — CID 114398763

IUPAC[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide
SMILESCCN(C)c1cnn(C[B-](F)(F)F)c(=O)c1
InChIInChI=1S/C8H12BF3N3O/c1-3-14(2)7-4-8(16)15(13-5-7)6-9(10,11)12/h4-5H,3,6H2,1-2H3/q-1
InChIKeyDSYATNNUOQWRHN-UHFFFAOYSA-N
MW234.01 g/mol
LogP1.09
Rot. Bonds4

About [4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide

[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide (PubChem CID 114398763) has the molecular formula C8H12BF3N3O- and a molecular weight of 234.01 g/mol. Its IUPAC name is [4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide
PubChem CID114398763
Molecular FormulaC8H12BF3N3O-
Molecular Weight234.01 g/mol
Exact Mass234.10
IUPAC Name[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide
SMILESCCN(C)c1cnn(C[B-](F)(F)F)c(=O)c1
InChIInChI=1S/C8H12BF3N3O/c1-3-14(2)7-4-8(16)15(13-5-7)6-9(10,11)12/h4-5H,3,6H2,1-2H3/q-1
InChIKeyDSYATNNUOQWRHN-UHFFFAOYSA-N
XLogP1.09
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.01
LogP ≤ 51.09
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

5-(dimethylamino)-2-(3,3,4,4,4-pentafluorobutyl)-3(2H)-pyridazinone
CID 28871573
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
Trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
CID 106746476
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
Trifluoro-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]boranuide
CID 114398748
[4-(Dimethylamino)-6-oxopyridazin-1-yl]methyl-trifluoroboranuide
CID 114398751
Trifluoro-[(6-oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]boranuide
CID 114398756
Trifluoro-[[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
CID 114398758

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide?
The IUPAC name of [4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide (CID 114398763) is [4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide.
What is the SMILES notation for [4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide?
The canonical SMILES for [4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide is CCN(C)c1cnn(C[B-](F)(F)F)c(=O)c1.
What is the InChIKey of [4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide?
The InChIKey is DSYATNNUOQWRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BF3N3O/c1-3-14(2)7-4-8(16)15(13-5-7)6-9(10,11)12/h4-5H,3,6H2,1-2H3/q-1.
What are the key properties of [4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide?
[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide has a molecular weight of 234.01 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide is sourced from PubChem (CID 114398763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).