5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid

C11H9N3O6S — CID 60916897

IUPAC5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2cn[nH]c2)cc(C(=O)O)c1
InChIInChI=1S/C11H9N3O6S/c15-10(16)6-1-7(11(17)18)3-8(2-6)14-21(19,20)9-4-12-13-5-9/h1-5,14H,(H,12,13)(H,15,16)(H,17,18)
InChIKeyITJRKUVBVCGFEK-UHFFFAOYSA-N
MW311.28 g/mol
LogP0.61
Rot. Bonds5

About 5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid

5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid (PubChem CID 60916897) has the molecular formula C11H9N3O6S and a molecular weight of 311.28 g/mol. Its IUPAC name is 5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid
PubChem CID60916897
Molecular FormulaC11H9N3O6S
Molecular Weight311.28 g/mol
Exact Mass311.02
IUPAC Name5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2cn[nH]c2)cc(C(=O)O)c1
InChIInChI=1S/C11H9N3O6S/c15-10(16)6-1-7(11(17)18)3-8(2-6)14-21(19,20)9-4-12-13-5-9/h1-5,14H,(H,12,13)(H,15,16)(H,17,18)
InChIKeyITJRKUVBVCGFEK-UHFFFAOYSA-N
XLogP0.61
TPSA149.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-(1H-pyrazol-4-ylsulfonylamino)benzoic acid
CID 54937391
2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)benzoic acid
CID 103847505
3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide
CID 54937180
N-(3,4-difluorophenyl)-1H-pyrazole-4-sulfonamide
CID 60912012
1-methyl-3-[4-(1H-pyrazol-4-ylsulfonylamino)phenyl]urea
CID 47364024
N-(3-fluoro-5-sulfamoylphenyl)-1H-pyrazole-4-sulfonamide
CID 47337151
5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 57015804
3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 77011648
3-[2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 77069486
4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid
CID 60917023
N-(3-methylsulfonylphenyl)-1H-pyrazole-4-sulfonamide
CID 47267601
N-(3-chloro-4-cyanophenyl)-1H-pyrazole-4-sulfonamide
CID 54937392

Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid (CID 60916897) is 5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NS(=O)(=O)c2cn[nH]c2)cc(C(=O)O)c1.
What is the InChIKey of 5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is ITJRKUVBVCGFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O6S/c15-10(16)6-1-7(11(17)18)3-8(2-6)14-21(19,20)9-4-12-13-5-9/h1-5,14H,(H,12,13)(H,15,16)(H,17,18).
What are the key properties of 5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid?
5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 311.28 g/mol, XLogP of 0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 60916897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).