3-[(5-oxopyrazol-3-yl)methyl]benzenesulfonic acid

C10H8N2O4S — CID 87142694

IUPAC3-[(5-oxopyrazol-3-yl)methyl]benzenesulfonic acid
SMILESO=C1C=C(Cc2cccc(S(=O)(=O)O)c2)N=N1
InChIInChI=1S/C10H8N2O4S/c13-10-6-8(11-12-10)4-7-2-1-3-9(5-7)17(14,15)16/h1-3,5-6H,4H2,(H,14,15,16)
InChIKeyUFVGHELELJRKNQ-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.35
Rot. Bonds3

About 3-[(5-oxopyrazol-3-yl)methyl]benzenesulfonic acid

3-[(5-oxopyrazol-3-yl)methyl]benzenesulfonic acid (PubChem CID 87142694) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 3-[(5-oxopyrazol-3-yl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(5-oxopyrazol-3-yl)methyl]benzenesulfonic acid
PubChem CID87142694
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name3-[(5-oxopyrazol-3-yl)methyl]benzenesulfonic acid
SMILESO=C1C=C(Cc2cccc(S(=O)(=O)O)c2)N=N1
InChIInChI=1S/C10H8N2O4S/c13-10-6-8(11-12-10)4-7-2-1-3-9(5-7)17(14,15)16/h1-3,5-6H,4H2,(H,14,15,16)
InChIKeyUFVGHELELJRKNQ-UHFFFAOYSA-N
XLogP1.35
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

p-Sulfophenyl-3-methyl-5-pyrazolon
CID 21264845
Sulfophenyl-5-pyrazolone
CID 21805229
Methyl(sulfophenyl) pyrazolone
CID 23323185
p-Sulphophenyl methyl pyrazolone
CID 154091264
2-(5-Oxopyrazol-3-yl)benzenesulfonic acid
CID 18963162
5-(3-Oxo-5-phenylpyrazol-4-yl)benzene-1,3-disulfonic acid
CID 20380652
3-[(3-Oxopyrazol-4-yl)methyl]benzenesulfonic acid
CID 23171597
4-(5-Oxopyrazol-3-yl)benzenesulfonic acid
CID 23342593
3-(3-Methyl-5-oxopyrazol-4-yl)benzenesulfonic acid
CID 53868452
3-Benzyl-5-oxopyrazole-4-sulfonic acid
CID 54317475
2-Methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid
CID 57143551
3-[(3-Methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid
CID 87142690

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxopyrazol-3-yl)methyl]benzenesulfonic acid?
The IUPAC name of 3-[(5-oxopyrazol-3-yl)methyl]benzenesulfonic acid (CID 87142694) is 3-[(5-oxopyrazol-3-yl)methyl]benzenesulfonic acid.
What is the SMILES notation for 3-[(5-oxopyrazol-3-yl)methyl]benzenesulfonic acid?
The canonical SMILES for 3-[(5-oxopyrazol-3-yl)methyl]benzenesulfonic acid is O=C1C=C(Cc2cccc(S(=O)(=O)O)c2)N=N1.
What is the InChIKey of 3-[(5-oxopyrazol-3-yl)methyl]benzenesulfonic acid?
The InChIKey is UFVGHELELJRKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c13-10-6-8(11-12-10)4-7-2-1-3-9(5-7)17(14,15)16/h1-3,5-6H,4H2,(H,14,15,16).
What are the key properties of 3-[(5-oxopyrazol-3-yl)methyl]benzenesulfonic acid?
3-[(5-oxopyrazol-3-yl)methyl]benzenesulfonic acid has a molecular weight of 252.25 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxopyrazol-3-yl)methyl]benzenesulfonic acid is sourced from PubChem (CID 87142694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).