3-benzyl-5-oxopyrazole-4-sulfonic acid

C10H8N2O4S — CID 54317475

IUPAC3-benzyl-5-oxopyrazole-4-sulfonic acid
SMILESO=C1N=NC(Cc2ccccc2)=C1S(=O)(=O)O
InChIInChI=1S/C10H8N2O4S/c13-10-9(17(14,15)16)8(11-12-10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15,16)
InChIKeySPFWRQDYIZMWNE-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.32
Rot. Bonds3

About 3-benzyl-5-oxopyrazole-4-sulfonic acid

3-benzyl-5-oxopyrazole-4-sulfonic acid (PubChem CID 54317475) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 3-benzyl-5-oxopyrazole-4-sulfonic acid.

Molecular Properties

Compound Name3-benzyl-5-oxopyrazole-4-sulfonic acid
PubChem CID54317475
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name3-benzyl-5-oxopyrazole-4-sulfonic acid
SMILESO=C1N=NC(Cc2ccccc2)=C1S(=O)(=O)O
InChIInChI=1S/C10H8N2O4S/c13-10-9(17(14,15)16)8(11-12-10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15,16)
InChIKeySPFWRQDYIZMWNE-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-oxopyrazole-4-sulfonic acid?
The IUPAC name of 3-benzyl-5-oxopyrazole-4-sulfonic acid (CID 54317475) is 3-benzyl-5-oxopyrazole-4-sulfonic acid.
What is the SMILES notation for 3-benzyl-5-oxopyrazole-4-sulfonic acid?
The canonical SMILES for 3-benzyl-5-oxopyrazole-4-sulfonic acid is O=C1N=NC(Cc2ccccc2)=C1S(=O)(=O)O.
What is the InChIKey of 3-benzyl-5-oxopyrazole-4-sulfonic acid?
The InChIKey is SPFWRQDYIZMWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c13-10-9(17(14,15)16)8(11-12-10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15,16).
What are the key properties of 3-benzyl-5-oxopyrazole-4-sulfonic acid?
3-benzyl-5-oxopyrazole-4-sulfonic acid has a molecular weight of 252.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-oxopyrazole-4-sulfonic acid is sourced from PubChem (CID 54317475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).