5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium

C22H31N2O2Y- — CID 159837620

IUPAC5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium
SMILESCC.CC#CCOc1c(CC)nn(CC)c(=O)c1-c1ccccc1C.[CH3-].[Y]
InChIInChI=1S/C19H22N2O2.C2H6.CH3.Y/c1-5-8-13-23-18-16(6-2)20-21(7-3)19(22)17(18)15-12-10-9-11-14(15)4;1-2;;/h9-12H,6-7,13H2,1-4H3;1-2H3;1H3;/q;;-1;
InChIKeyJDIGUXAYCZWXSO-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.68
Rot. Bonds5

About 5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium

5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium (PubChem CID 159837620) has the molecular formula C22H31N2O2Y- and a molecular weight of 444.41 g/mol. Its IUPAC name is 5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium.

Molecular Properties

Compound Name5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium
PubChem CID159837620
Molecular FormulaC22H31N2O2Y-
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium
SMILESCC.CC#CCOc1c(CC)nn(CC)c(=O)c1-c1ccccc1C.[CH3-].[Y]
InChIInChI=1S/C19H22N2O2.C2H6.CH3.Y/c1-5-8-13-23-18-16(6-2)20-21(7-3)19(22)17(18)15-12-10-9-11-14(15)4;1-2;;/h9-12H,6-7,13H2,1-4H3;1-2H3;1H3;/q;;-1;
InChIKeyJDIGUXAYCZWXSO-UHFFFAOYSA-N
XLogP4.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-but-2-ynoxy-2-ethyl-6-methyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium
CID 158077731
5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one
CID 58092166
2,6-diethyl-5-methoxy-4-(2-methylphenyl)pyridazin-3-one
CID 58092178
5-but-3-yn-2-yloxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium
CID 159540317
5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one
CID 58092147
2-ethyl-5-methoxy-6-methyl-4-(2-methylphenyl)pyridazin-3-one
CID 58092133
carbanide;ethane;6-ethyl-5-hydroxy-4-(2-methylphenyl)-2-propylpyridazin-3-one;yttrium
CID 159059892
5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one
CID 58092164
carbanide;ethane;6-ethyl-5-hydroxy-2-(2-methoxyethyl)-4-(2-methylphenyl)pyridazin-3-one;yttrium
CID 160942254
carbanide;2-(2,2-difluoroethyl)-6-ethyl-5-hydroxy-4-(2-methylphenyl)pyridazin-3-one;ethane;yttrium
CID 162070584
carbanide;ethane;2-ethyl-6-[(2-fluorophenyl)methyl]-5-hydroxy-4-(2-methylphenyl)pyridazin-3-one;yttrium
CID 161471027
carbanide;6-[2-(2-chlorophenyl)ethyl]-2-ethyl-5-hydroxy-4-(2-methylphenyl)pyridazin-3-one;ethane;yttrium
CID 159662933

Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium?
The IUPAC name of 5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium (CID 159837620) is 5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium.
What is the SMILES notation for 5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium?
The canonical SMILES for 5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium is CC.CC#CCOc1c(CC)nn(CC)c(=O)c1-c1ccccc1C.[CH3-].[Y].
What is the InChIKey of 5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium?
The InChIKey is JDIGUXAYCZWXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.C2H6.CH3.Y/c1-5-8-13-23-18-16(6-2)20-21(7-3)19(22)17(18)15-12-10-9-11-14(15)4;1-2;;/h9-12H,6-7,13H2,1-4H3;1-2H3;1H3;/q;;-1;.
What are the key properties of 5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium?
5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium has a molecular weight of 444.41 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium is sourced from PubChem (CID 159837620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).