1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid

C13H16N4O7S2 — CID 87115796

IUPAC1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)OC1CCN(c2ccc3c(C(=O)O)nn(S(C)(=O)=O)c3n2)C1
InChIInChI=1S/C13H16N4O7S2/c1-25(20,21)17-12-9(11(15-17)13(18)19)3-4-10(14-12)16-6-5-8(7-16)24-26(2,22)23/h3-4,8H,5-7H2,1-2H3,(H,18,19)
InChIKeyPUOSBPILDMOIHK-UHFFFAOYSA-N
MW404.43 g/mol
LogP-0.51
Rot. Bonds5

About 1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid

1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid (PubChem CID 87115796) has the molecular formula C13H16N4O7S2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid
PubChem CID87115796
Molecular FormulaC13H16N4O7S2
Molecular Weight404.43 g/mol
Exact Mass404.05
IUPAC Name1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)OC1CCN(c2ccc3c(C(=O)O)nn(S(C)(=O)=O)c3n2)C1
InChIInChI=1S/C13H16N4O7S2/c1-25(20,21)17-12-9(11(15-17)13(18)19)3-4-10(14-12)16-6-5-8(7-16)24-26(2,22)23/h3-4,8H,5-7H2,1-2H3,(H,18,19)
InChIKeyPUOSBPILDMOIHK-UHFFFAOYSA-N
XLogP-0.51
TPSA148.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid?
The IUPAC name of 1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid (CID 87115796) is 1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid is CS(=O)(=O)OC1CCN(c2ccc3c(C(=O)O)nn(S(C)(=O)=O)c3n2)C1.
What is the InChIKey of 1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid?
The InChIKey is PUOSBPILDMOIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O7S2/c1-25(20,21)17-12-9(11(15-17)13(18)19)3-4-10(14-12)16-6-5-8(7-16)24-26(2,22)23/h3-4,8H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid?
1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid has a molecular weight of 404.43 g/mol, XLogP of -0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 87115796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).