[5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate

C₁₆H₂₀N₂O₄S — CID 151382215

About [5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate

[5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate (PubChem CID 151382215) has the molecular formula C₁₆H₂₀N₂O₄S and a molecular weight of 336.41 g/mol. Its IUPAC name is [5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate.

Molecular Properties

• Compound Name: [5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate
• PubChem CID: 151382215
• Molecular Formula: C₁₆H₂₀N₂O₄S
• Molecular Weight: 336.41 g/mol
• Exact Mass: 336.11
• IUPAC Name: [5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate
• SMILES: Cc1c(-c2ccccc2)nn(CC(C)C)c(=O)c1OS(C)(=O)=O
• InChI: InChI=1S/C16H20N2O4S/c1-11(2)10-18-16(19)15(22-23(4,20)21)12(3)14(17-18)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3
• InChIKey: OSQQMAFEQWTIHR-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 78.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.41
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate?

The IUPAC name of [5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate (CID 151382215) is [5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate.

What is the SMILES notation for [5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate?

The canonical SMILES for [5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate is Cc1c(-c2ccccc2)nn(CC(C)C)c(=O)c1OS(C)(=O)=O.

What is the InChIKey of [5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate?

The InChIKey is OSQQMAFEQWTIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11(2)10-18-16(19)15(22-23(4,20)21)12(3)14(17-18)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3.

What are the key properties of [5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate?

[5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate has a molecular weight of 336.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate is sourced from PubChem (CID 151382215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151382215 — identifiers, structure, computed properties (public domain)

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