4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid

C12H11N3O5S — CID 67540971

IUPAC4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(CS(=O)(=O)c1ccccc1)Nc1cn[nH]c1C(=O)O
InChIInChI=1S/C12H11N3O5S/c16-10(14-9-6-13-15-11(9)12(17)18)7-21(19,20)8-4-2-1-3-5-8/h1-6H,7H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyOFEDDNZBMUQTKK-UHFFFAOYSA-N
MW309.30 g/mol
LogP0.52
Rot. Bonds5

About 4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid

4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 67540971) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is 4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
PubChem CID67540971
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(CS(=O)(=O)c1ccccc1)Nc1cn[nH]c1C(=O)O
InChIInChI=1S/C12H11N3O5S/c16-10(14-9-6-13-15-11(9)12(17)18)7-21(19,20)8-4-2-1-3-5-8/h1-6H,7H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyOFEDDNZBMUQTKK-UHFFFAOYSA-N
XLogP0.52
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid (CID 67540971) is 4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid is O=C(CS(=O)(=O)c1ccccc1)Nc1cn[nH]c1C(=O)O.
What is the InChIKey of 4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is OFEDDNZBMUQTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c16-10(14-9-6-13-15-11(9)12(17)18)7-21(19,20)8-4-2-1-3-5-8/h1-6H,7H2,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid?
4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(benzenesulfonyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 67540971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).