5-oxo-4-phenylpyrazole-3-sulfonic acid

C9H6N2O4S — CID 54274395

IUPAC5-oxo-4-phenylpyrazole-3-sulfonic acid
SMILESO=C1N=NC(S(=O)(=O)O)=C1c1ccccc1
InChIInChI=1S/C9H6N2O4S/c12-8-7(6-4-2-1-3-5-6)9(11-10-8)16(13,14)15/h1-5H,(H,13,14,15)
InChIKeyRMJRVSQNBIHNTK-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.24
Rot. Bonds2

About 5-oxo-4-phenylpyrazole-3-sulfonic acid

5-oxo-4-phenylpyrazole-3-sulfonic acid (PubChem CID 54274395) has the molecular formula C9H6N2O4S and a molecular weight of 238.22 g/mol. Its IUPAC name is 5-oxo-4-phenylpyrazole-3-sulfonic acid.

Molecular Properties

Compound Name5-oxo-4-phenylpyrazole-3-sulfonic acid
PubChem CID54274395
Molecular FormulaC9H6N2O4S
Molecular Weight238.22 g/mol
Exact Mass238.00
IUPAC Name5-oxo-4-phenylpyrazole-3-sulfonic acid
SMILESO=C1N=NC(S(=O)(=O)O)=C1c1ccccc1
InChIInChI=1S/C9H6N2O4S/c12-8-7(6-4-2-1-3-5-6)9(11-10-8)16(13,14)15/h1-5H,(H,13,14,15)
InChIKeyRMJRVSQNBIHNTK-UHFFFAOYSA-N
XLogP1.24
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-oxo-4-phenylpyrazole-3-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

p-Sulfophenyl-3-methyl-5-pyrazolon
CID 21264845
Sulfophenyl-5-pyrazolone
CID 21805229
Methyl(sulfophenyl) pyrazolone
CID 23323185
Sulfophenylmethylpyrazolon
CID 54175926
3-[(3-Oxopyrazol-4-yl)methyl]benzenesulfonic acid
CID 23171597
4-Benzyl-5-(2-hydroxyethylsulfonyl)pyrazol-3-one
CID 53703981
4-(3-Oxopyrazol-4-yl)benzenesulfonic acid
CID 53845069
3-(3-Methyl-5-oxopyrazol-4-yl)benzenesulfonic acid
CID 53868452
1-Chloro-2,5-dioxo-4-phenylpyrrole-3-sulfonic acid
CID 54257115
3-Benzyl-5-oxopyrazole-4-sulfonic acid
CID 54317475
2-(3-Oxopyrazol-4-yl)benzenesulfonic acid
CID 54452573
3-[(3-Methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid
CID 87142690

Frequently Asked Questions

What is the IUPAC name of 5-oxo-4-phenylpyrazole-3-sulfonic acid?
The IUPAC name of 5-oxo-4-phenylpyrazole-3-sulfonic acid (CID 54274395) is 5-oxo-4-phenylpyrazole-3-sulfonic acid.
What is the SMILES notation for 5-oxo-4-phenylpyrazole-3-sulfonic acid?
The canonical SMILES for 5-oxo-4-phenylpyrazole-3-sulfonic acid is O=C1N=NC(S(=O)(=O)O)=C1c1ccccc1.
What is the InChIKey of 5-oxo-4-phenylpyrazole-3-sulfonic acid?
The InChIKey is RMJRVSQNBIHNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4S/c12-8-7(6-4-2-1-3-5-6)9(11-10-8)16(13,14)15/h1-5H,(H,13,14,15).
What are the key properties of 5-oxo-4-phenylpyrazole-3-sulfonic acid?
5-oxo-4-phenylpyrazole-3-sulfonic acid has a molecular weight of 238.22 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-4-phenylpyrazole-3-sulfonic acid is sourced from PubChem (CID 54274395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).