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

C16H20N2O4S — CID 151382215

IUPAC[5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate
SMILESCc1c(-c2ccccc2)nn(CC(C)C)c(=O)c1OS(C)(=O)=O
InChIInChI=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
InChIKeyOSQQMAFEQWTIHR-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.21
Rot. Bonds5

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 CID151382215
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name[5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate
SMILESCc1c(-c2ccccc2)nn(CC(C)C)c(=O)c1OS(C)(=O)=O
InChIInChI=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
InChIKeyOSQQMAFEQWTIHR-UHFFFAOYSA-N
XLogP2.21
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).