[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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Related Compounds

methyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane
CID 159111073
6-[4-(aminomethyl)phenyl]-5-methyl-4-(methylamino)-2-(2-methylpropyl)pyridazin-3-one;hydrochloride
CID 174423430
4-(3,4-difluorophenyl)-2-(2-methylpropyl)phthalazin-1-one
CID 78881007
2-(2-methylpropyl)-3-oxo-6-phenylpyridazine-4-carbonyl chloride
CID 82447273
4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium
CID 127045979
sodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate
CID 24844189
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
2-(2-hydroxy-3-phenoxypropyl)-4-phenylphthalazin-1-one
CID 24651197
2-benzyl-6-methyl-4-methylsulfonyl-5-phenylpyridazin-3-one
CID 118977463
2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one
CID 47073572
7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716788
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325221

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).