5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one

C20H24N2O2 — CID 58092147

IUPAC5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one
SMILESCC#CCOc1c(CC(C)C)nn(C)c(=O)c1-c1ccccc1C
InChIInChI=1S/C20H24N2O2/c1-6-7-12-24-19-17(13-14(2)3)21-22(5)20(23)18(19)16-11-9-8-10-15(16)4/h8-11,14H,12-13H2,1-5H3
InChIKeyBTLAUCNTZPIHTI-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.36
Rot. Bonds5

About 5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one

5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one (PubChem CID 58092147) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one
PubChem CID58092147
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one
SMILESCC#CCOc1c(CC(C)C)nn(C)c(=O)c1-c1ccccc1C
InChIInChI=1S/C20H24N2O2/c1-6-7-12-24-19-17(13-14(2)3)21-22(5)20(23)18(19)16-11-9-8-10-15(16)4/h8-11,14H,12-13H2,1-5H3
InChIKeyBTLAUCNTZPIHTI-UHFFFAOYSA-N
XLogP3.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-but-2-ynoxy-6-ethyl-2-methyl-4-(2-methylphenyl)pyridazin-3-one
CID 58092166
5-but-3-yn-2-yloxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one
CID 58092180
5-but-2-ynoxy-2,6-diethyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium
CID 159837620
5-but-2-ynoxy-2-ethyl-6-methyl-4-(2-methylphenyl)pyridazin-3-one;carbanide;ethane;yttrium
CID 158077731
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
5-hydroxy-4-(2-methylphenyl)-6-(2-methylpropyl)-2-(2-phenylethyl)pyridazin-3-one
CID 59400751
2-(cyclopropylmethyl)-5-hydroxy-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one
CID 59400754
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
6-[(3-fluorophenyl)methyl]-5-hydroxy-2-methyl-4-(2-methylphenyl)pyridazin-3-one
CID 59400748
2-ethyl-5-methoxy-6-methyl-4-(2-methylphenyl)pyridazin-3-one
CID 58092133

Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one?
The IUPAC name of 5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one (CID 58092147) is 5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one.
What is the SMILES notation for 5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one?
The canonical SMILES for 5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one is CC#CCOc1c(CC(C)C)nn(C)c(=O)c1-c1ccccc1C.
What is the InChIKey of 5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one?
The InChIKey is BTLAUCNTZPIHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-6-7-12-24-19-17(13-14(2)3)21-22(5)20(23)18(19)16-11-9-8-10-15(16)4/h8-11,14H,12-13H2,1-5H3.
What are the key properties of 5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one?
5-but-2-ynoxy-2-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one has a molecular weight of 324.42 g/mol, XLogP of 3.36, 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-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one is sourced from PubChem (CID 58092147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).