3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid

C11H13N3O6S — CID 63191432

IUPAC3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid
SMILESCc1onc2c(=O)n(CCCS(C)(=O)=O)nc(C(=O)O)c12
InChIInChI=1S/C11H13N3O6S/c1-6-7-8(13-20-6)10(15)14(12-9(7)11(16)17)4-3-5-21(2,18)19/h3-5H2,1-2H3,(H,16,17)
InChIKeyRQHCRSCGTJSUNA-UHFFFAOYSA-N
MW315.31 g/mol
LogP-0.17
Rot. Bonds5

About 3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid

3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid (PubChem CID 63191432) has the molecular formula C11H13N3O6S and a molecular weight of 315.31 g/mol. Its IUPAC name is 3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid
PubChem CID63191432
Molecular FormulaC11H13N3O6S
Molecular Weight315.31 g/mol
Exact Mass315.05
IUPAC Name3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid
SMILESCc1onc2c(=O)n(CCCS(C)(=O)=O)nc(C(=O)O)c12
InChIInChI=1S/C11H13N3O6S/c1-6-7-8(13-20-6)10(15)14(12-9(7)11(16)17)4-3-5-21(2,18)19/h3-5H2,1-2H3,(H,16,17)
InChIKeyRQHCRSCGTJSUNA-UHFFFAOYSA-N
XLogP-0.17
TPSA132.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid?
The IUPAC name of 3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid (CID 63191432) is 3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid is Cc1onc2c(=O)n(CCCS(C)(=O)=O)nc(C(=O)O)c12.
What is the InChIKey of 3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid?
The InChIKey is RQHCRSCGTJSUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6S/c1-6-7-8(13-20-6)10(15)14(12-9(7)11(16)17)4-3-5-21(2,18)19/h3-5H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid?
3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid has a molecular weight of 315.31 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid is sourced from PubChem (CID 63191432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).