3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide

C9H12BF3N3O- — CID 106746470

IUPAC3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(Cn1ncc(N(C)C)cc1=O)[B-](F)(F)F
InChIInChI=1S/C9H12BF3N3O/c1-7(10(11,12)13)6-16-9(17)4-8(5-14-16)15(2)3/h4-5H,1,6H2,2-3H3/q-1
InChIKeySWSUQEQLVVLOIW-UHFFFAOYSA-N
MW246.02 g/mol
LogP1.25
Rot. Bonds4

About 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide

3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746470) has the molecular formula C9H12BF3N3O- and a molecular weight of 246.02 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746470
Molecular FormulaC9H12BF3N3O-
Molecular Weight246.02 g/mol
Exact Mass246.10
IUPAC Name3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(Cn1ncc(N(C)C)cc1=O)[B-](F)(F)F
InChIInChI=1S/C9H12BF3N3O/c1-7(10(11,12)13)6-16-9(17)4-8(5-14-16)15(2)3/h4-5H,1,6H2,2-3H3/q-1
InChIKeySWSUQEQLVVLOIW-UHFFFAOYSA-N
XLogP1.25
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.02
LogP ≤ 51.25
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
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-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide
CID 106746486
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 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide (CID 106746470) is 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide is C=C(Cn1ncc(N(C)C)cc1=O)[B-](F)(F)F.
What is the InChIKey of 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is SWSUQEQLVVLOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BF3N3O/c1-7(10(11,12)13)6-16-9(17)4-8(5-14-16)15(2)3/h4-5H,1,6H2,2-3H3/q-1.
What are the key properties of 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide?
3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 246.02 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).