trifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide

C11H16BF3N3O- — CID 106746482

IUPACtrifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
SMILESC=C(Cn1ncc(N(C)CCC)cc1=O)[B-](F)(F)F
InChIInChI=1S/C11H16BF3N3O/c1-4-5-17(3)10-6-11(19)18(16-7-10)8-9(2)12(13,14)15/h6-7H,2,4-5,8H2,1,3H3/q-1
InChIKeyZCIAEDNQCMTESZ-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.03
Rot. Bonds6

About trifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide

trifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide (PubChem CID 106746482) has the molecular formula C11H16BF3N3O- and a molecular weight of 274.07 g/mol. Its IUPAC name is trifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
PubChem CID106746482
Molecular FormulaC11H16BF3N3O-
Molecular Weight274.07 g/mol
Exact Mass274.13
IUPAC Nametrifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
SMILESC=C(Cn1ncc(N(C)CCC)cc1=O)[B-](F)(F)F
InChIInChI=1S/C11H16BF3N3O/c1-4-5-17(3)10-6-11(19)18(16-7-10)8-9(2)12(13,14)15/h6-7H,2,4-5,8H2,1,3H3/q-1
InChIKeyZCIAEDNQCMTESZ-UHFFFAOYSA-N
XLogP2.03
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.03
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-[(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
Trifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide
CID 114398760

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide (CID 106746482) is trifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide is C=C(Cn1ncc(N(C)CCC)cc1=O)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide?
The InChIKey is ZCIAEDNQCMTESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BF3N3O/c1-4-5-17(3)10-6-11(19)18(16-7-10)8-9(2)12(13,14)15/h6-7H,2,4-5,8H2,1,3H3/q-1.
What are the key properties of trifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide?
trifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide has a molecular weight of 274.07 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).