4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid

C10H11N3O5S2 — CID 59235596

IUPAC4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid
SMILESCS(=O)(=O)c1cnn(-c2ccc(S(=O)(=O)O)cc2)c1N
InChIInChI=1S/C10H11N3O5S2/c1-19(14,15)9-6-12-13(10(9)11)7-2-4-8(5-3-7)20(16,17)18/h2-6H,11H2,1H3,(H,16,17,18)
InChIKeyMRKRHQXEUQJDGU-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.10
Rot. Bonds3

About 4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid

4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid (PubChem CID 59235596) has the molecular formula C10H11N3O5S2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid
PubChem CID59235596
Molecular FormulaC10H11N3O5S2
Molecular Weight317.35 g/mol
Exact Mass317.01
IUPAC Name4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid
SMILESCS(=O)(=O)c1cnn(-c2ccc(S(=O)(=O)O)cc2)c1N
InChIInChI=1S/C10H11N3O5S2/c1-19(14,15)9-6-12-13(10(9)11)7-2-4-8(5-3-7)20(16,17)18/h2-6H,11H2,1H3,(H,16,17,18)
InChIKeyMRKRHQXEUQJDGU-UHFFFAOYSA-N
XLogP0.10
TPSA132.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-amine
CID 79020335
1-(4-chlorophenyl)pyrazole-4,5-diamine;sulfuric acid
CID 69435361
[5-amino-1-(4-methylsulfonylphenyl)pyrazol-4-yl]-thiophen-2-ylmethanone
CID 91871233
5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid
CID 82089868
2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one
CID 137413295
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610
5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole
CID 69093432
acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid
CID 174526101
5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile
CID 2448280
4-aminobenzenesulfonic acid;copper
CID 174792931
5-methyl-1-(4-methylsulfonylphenyl)pyrazole
CID 174605687
2-(4-methylsulfonylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-amine
CID 122402968

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid?
The IUPAC name of 4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid (CID 59235596) is 4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid?
The canonical SMILES for 4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid is CS(=O)(=O)c1cnn(-c2ccc(S(=O)(=O)O)cc2)c1N.
What is the InChIKey of 4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid?
The InChIKey is MRKRHQXEUQJDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5S2/c1-19(14,15)9-6-12-13(10(9)11)7-2-4-8(5-3-7)20(16,17)18/h2-6H,11H2,1H3,(H,16,17,18).
What are the key properties of 4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid?
4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid has a molecular weight of 317.35 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid is sourced from PubChem (CID 59235596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).