5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one

C21H26N2O2 — CID 58092164

IUPAC5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one
SMILESC#CC(C)Oc1c(CC(C)C)nn(CC)c(=O)c1-c1ccccc1C
InChIInChI=1S/C21H26N2O2/c1-7-16(6)25-20-18(13-14(3)4)22-23(8-2)21(24)19(20)17-12-10-9-11-15(17)5/h1,9-12,14,16H,8,13H2,2-6H3
InChIKeyBHRLRDUYXIDBDK-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.84
Rot. Bonds6

About 5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one

5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one (PubChem CID 58092164) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one
PubChem CID58092164
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one
SMILESC#CC(C)Oc1c(CC(C)C)nn(CC)c(=O)c1-c1ccccc1C
InChIInChI=1S/C21H26N2O2/c1-7-16(6)25-20-18(13-14(3)4)22-23(8-2)21(24)19(20)17-12-10-9-11-15(17)5/h1,9-12,14,16H,8,13H2,2-6H3
InChIKeyBHRLRDUYXIDBDK-UHFFFAOYSA-N
XLogP3.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one?
The IUPAC name of 5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one (CID 58092164) is 5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one.
What is the SMILES notation for 5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one?
The canonical SMILES for 5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one is C#CC(C)Oc1c(CC(C)C)nn(CC)c(=O)c1-c1ccccc1C.
What is the InChIKey of 5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one?
The InChIKey is BHRLRDUYXIDBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-7-16(6)25-20-18(13-14(3)4)22-23(8-2)21(24)19(20)17-12-10-9-11-15(17)5/h1,9-12,14,16H,8,13H2,2-6H3.
What are the key properties of 5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one?
5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one has a molecular weight of 338.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-yn-2-yloxy-2-ethyl-4-(2-methylphenyl)-6-(2-methylpropyl)pyridazin-3-one is sourced from PubChem (CID 58092164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).