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

C21H29N2O2Y- — CID 158077731

IUPAC5-but-2-ynoxy-2-ethyl-6-methyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium
SMILESCC.CC#CCOc1c(C)nn(CC)c(=O)c1-c1ccccc1C.[CH3-].[Y]
InChIInChI=1S/C18H20N2O2.C2H6.CH3.Y/c1-5-7-12-22-17-14(4)19-20(6-2)18(21)16(17)15-11-9-8-10-13(15)3;1-2;;/h8-11H,6,12H2,1-4H3;1-2H3;1H3;/q;;-1;
InChIKeyYGFXXGOEVLHOPH-UHFFFAOYSA-N
MW430.38 g/mol
LogP4.42
Rot. Bonds4

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

5-but-2-ynoxy-2-ethyl-6-methyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium (PubChem CID 158077731) has the molecular formula C21H29N2O2Y- and a molecular weight of 430.38 g/mol. Its IUPAC name is 5-but-2-ynoxy-2-ethyl-6-methyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium.

Molecular Properties

Compound Name5-but-2-ynoxy-2-ethyl-6-methyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium
PubChem CID158077731
Molecular FormulaC21H29N2O2Y-
Molecular Weight430.38 g/mol
Exact Mass430.13
IUPAC Name5-but-2-ynoxy-2-ethyl-6-methyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium
SMILESCC.CC#CCOc1c(C)nn(CC)c(=O)c1-c1ccccc1C.[CH3-].[Y]
InChIInChI=1S/C18H20N2O2.C2H6.CH3.Y/c1-5-7-12-22-17-14(4)19-20(6-2)18(21)16(17)15-11-9-8-10-13(15)3;1-2;;/h8-11H,6,12H2,1-4H3;1-2H3;1H3;/q;;-1;
InChIKeyYGFXXGOEVLHOPH-UHFFFAOYSA-N
XLogP4.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 54.42
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-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium
CID 159837620
2-ethyl-5-methoxy-6-methyl-4-(2-methylphenyl)pyridazin-3-one
CID 58092133
5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one
CID 58092166
5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one
CID 58092147
5-but-3-yn-2-yloxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium
CID 159540317
2,6-diethyl-5-methoxy-4-(2-methylphenyl)pyridazin-3-one
CID 58092178
5-ethoxy-2,6-dimethyl-4-(2-methylphenyl)pyridazin-3-one
CID 58092176
5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one
CID 58092164
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
carbanide;2-(cyclopropylmethyl)-5-hydroxy-6-methyl-4-(2-methylphenyl)pyridazin-3-one;ethane;yttrium
CID 160587590
carbanide;ethane;2-(2-ethoxyethyl)-5-hydroxy-4-(2-methylphenyl)pyridazin-3-one;yttrium
CID 162224604

Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynoxy-2-ethyl-6-methyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium?
The IUPAC name of 5-but-2-ynoxy-2-ethyl-6-methyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium (CID 158077731) is 5-but-2-ynoxy-2-ethyl-6-methyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium.
What is the SMILES notation for 5-but-2-ynoxy-2-ethyl-6-methyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium?
The canonical SMILES for 5-but-2-ynoxy-2-ethyl-6-methyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium is CC.CC#CCOc1c(C)nn(CC)c(=O)c1-c1ccccc1C.[CH3-].[Y].
What is the InChIKey of 5-but-2-ynoxy-2-ethyl-6-methyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium?
The InChIKey is YGFXXGOEVLHOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2.C2H6.CH3.Y/c1-5-7-12-22-17-14(4)19-20(6-2)18(21)16(17)15-11-9-8-10-13(15)3;1-2;;/h8-11H,6,12H2,1-4H3;1-2H3;1H3;/q;;-1;.
What are the key properties of 5-but-2-ynoxy-2-ethyl-6-methyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium?
5-but-2-ynoxy-2-ethyl-6-methyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium has a molecular weight of 430.38 g/mol, XLogP of 4.42, 4 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-ethyl-6-methyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium is sourced from PubChem (CID 158077731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).