3-(1-benzofuran-2-ylsulfonylamino)-1-methylpyrazole-5-carboxylic acid

C13H11N3O5S — CID 138044360

IUPAC3-(1-benzofuran-2-ylsulfonylamino)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(NS(=O)(=O)c2cc3ccccc3o2)cc1C(=O)O
InChIInChI=1S/C13H11N3O5S/c1-16-9(13(17)18)7-11(14-16)15-22(19,20)12-6-8-4-2-3-5-10(8)21-12/h2-7H,1H3,(H,14,15)(H,17,18)
InChIKeyCPTAYJVTWFLBLR-UHFFFAOYSA-N
MW321.31 g/mol
LogP1.67
Rot. Bonds4

About 3-(1-benzofuran-2-ylsulfonylamino)-1-methylpyrazole-5-carboxylic acid

3-(1-benzofuran-2-ylsulfonylamino)-1-methylpyrazole-5-carboxylic acid (PubChem CID 138044360) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is 3-(1-benzofuran-2-ylsulfonylamino)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-benzofuran-2-ylsulfonylamino)-1-methylpyrazole-5-carboxylic acid
PubChem CID138044360
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Name3-(1-benzofuran-2-ylsulfonylamino)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(NS(=O)(=O)c2cc3ccccc3o2)cc1C(=O)O
InChIInChI=1S/C13H11N3O5S/c1-16-9(13(17)18)7-11(14-16)15-22(19,20)12-6-8-4-2-3-5-10(8)21-12/h2-7H,1H3,(H,14,15)(H,17,18)
InChIKeyCPTAYJVTWFLBLR-UHFFFAOYSA-N
XLogP1.67
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-ylsulfonylamino)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(1-benzofuran-2-ylsulfonylamino)-1-methylpyrazole-5-carboxylic acid (CID 138044360) is 3-(1-benzofuran-2-ylsulfonylamino)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-benzofuran-2-ylsulfonylamino)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(1-benzofuran-2-ylsulfonylamino)-1-methylpyrazole-5-carboxylic acid is Cn1nc(NS(=O)(=O)c2cc3ccccc3o2)cc1C(=O)O.
What is the InChIKey of 3-(1-benzofuran-2-ylsulfonylamino)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is CPTAYJVTWFLBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S/c1-16-9(13(17)18)7-11(14-16)15-22(19,20)12-6-8-4-2-3-5-10(8)21-12/h2-7H,1H3,(H,14,15)(H,17,18).
What are the key properties of 3-(1-benzofuran-2-ylsulfonylamino)-1-methylpyrazole-5-carboxylic acid?
3-(1-benzofuran-2-ylsulfonylamino)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 321.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-ylsulfonylamino)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 138044360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).