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

C9H12BF3KN3O — CID 106746469

IUPACpotassium 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(Cn1ncc(N(C)C)cc1=O)[B-](F)(F)F.[K+]
InChIInChI=1S/C9H12BF3N3O.K/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;+1
InChIKeySTQNYFJMXNETIN-UHFFFAOYSA-N
MW285.12 g/mol
LogP-1.74
Rot. Bonds4

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

potassium 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746469) has the molecular formula C9H12BF3KN3O and a molecular weight of 285.12 g/mol. Its IUPAC name is potassium 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746469
Molecular FormulaC9H12BF3KN3O
Molecular Weight285.12 g/mol
Exact Mass285.07
IUPAC Namepotassium 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(Cn1ncc(N(C)C)cc1=O)[B-](F)(F)F.[K+]
InChIInChI=1S/C9H12BF3N3O.K/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;+1
InChIKeySTQNYFJMXNETIN-UHFFFAOYSA-N
XLogP-1.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 5-1.74
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-[2-(methylaminomethyl)prop-2-enyl]pyridazin-3-one
CID 103073051
potassium trifluoro-[3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)prop-1-en-2-yl]boranuide
CID 106746473
5-(dimethylamino)-2-[(2S)-2-hydroxypropyl]pyridazin-3-one
CID 104920967
5-(dimethylamino)-2-(3,3,4,4,4-pentafluorobutyl)pyridazin-3-one
CID 28871573
2-(3-aminopropyl)-5-(dimethylamino)pyridazin-3-one
CID 114393687
2-(3-amino-2-hydroxypropyl)-5-(dimethylamino)pyridazin-3-one
CID 114395440
2-(3-chloro-2-methylpropyl)-5-(dimethylamino)pyridazin-3-one
CID 114394227
2-[2-(chloromethyl)prop-2-enyl]-5-(diethylamino)pyridazin-3-one
CID 103065887
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one
CID 72838190
5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid
CID 107881028
2-(2-cyclopropyl-2-hydroxyethyl)-5-(dimethylamino)pyridazin-3-one
CID 114397069
5-(dimethylamino)-2-(oxiran-2-ylmethyl)pyridazin-3-one
CID 114395499

Frequently Asked Questions

What is the IUPAC name of potassium 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of potassium 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide (CID 106746469) is potassium 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for potassium 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for potassium 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.[K+].
What is the InChIKey of potassium 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is STQNYFJMXNETIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BF3N3O.K/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;+1.
What are the key properties of potassium 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide?
potassium 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 285.12 g/mol, XLogP of -1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[4-(dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).