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

C11H16BF3KN3O2 — CID 106746475

IUPACpotassium trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
SMILESC=C(Cn1ncc(N(C)CCOC)cc1=O)[B-](F)(F)F.[K+]
InChIInChI=1S/C11H16BF3N3O2.K/c1-9(12(13,14)15)8-18-11(19)6-10(7-16-18)17(2)4-5-20-3;/h6-7H,1,4-5,8H2,2-3H3;/q-1;+1
InChIKeyKLRWXPWCFNMHTM-UHFFFAOYSA-N
MW329.17 g/mol
LogP-1.73
Rot. Bonds7

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

potassium trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide (PubChem CID 106746475) has the molecular formula C11H16BF3KN3O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is potassium trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
PubChem CID106746475
Molecular FormulaC11H16BF3KN3O2
Molecular Weight329.17 g/mol
Exact Mass329.09
IUPAC Namepotassium trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
SMILESC=C(Cn1ncc(N(C)CCOC)cc1=O)[B-](F)(F)F.[K+]
InChIInChI=1S/C11H16BF3N3O2.K/c1-9(12(13,14)15)8-18-11(19)6-10(7-16-18)17(2)4-5-20-3;/h6-7H,1,4-5,8H2,2-3H3;/q-1;+1
InChIKeyKLRWXPWCFNMHTM-UHFFFAOYSA-N
XLogP-1.73
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 5-1.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[4-(Dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
CID 106746470
Trifluoro-[3-(4-morpholin-4-yl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide
CID 106746472
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-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
CID 113872707
Trifluoro-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]boranuide
CID 114398753
Trifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide
CID 114398760
[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide
CID 114398763
[4-(Diethylamino)-6-oxopyridazin-1-yl]methyl-trifluoroboranuide
CID 114398765
[4-(2,2-Dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]methyl-trifluoroboranuide
CID 114398773

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide?
The IUPAC name of potassium trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide (CID 106746475) is potassium trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide.
What is the SMILES notation for potassium trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide?
The canonical SMILES for potassium trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide is C=C(Cn1ncc(N(C)CCOC)cc1=O)[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide?
The InChIKey is KLRWXPWCFNMHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BF3N3O2.K/c1-9(12(13,14)15)8-18-11(19)6-10(7-16-18)17(2)4-5-20-3;/h6-7H,1,4-5,8H2,2-3H3;/q-1;+1.
What are the key properties of potassium trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide?
potassium trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide has a molecular weight of 329.17 g/mol, XLogP of -1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).