2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid

C15H12N2O5S — CID 21422813

IUPAC2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid
SMILESO=C1C(O)C(c2ccccc2S(=O)(=O)O)=NN1c1ccccc1
InChIInChI=1S/C15H12N2O5S/c18-14-13(11-8-4-5-9-12(11)23(20,21)22)16-17(15(14)19)10-6-2-1-3-7-10/h1-9,14,18H,(H,20,21,22)
InChIKeyUWPRTDZKKPWYEJ-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.05
Rot. Bonds3

About 2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid

2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid (PubChem CID 21422813) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid
PubChem CID21422813
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC Name2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid
SMILESO=C1C(O)C(c2ccccc2S(=O)(=O)O)=NN1c1ccccc1
InChIInChI=1S/C15H12N2O5S/c18-14-13(11-8-4-5-9-12(11)23(20,21)22)16-17(15(14)19)10-6-2-1-3-7-10/h1-9,14,18H,(H,20,21,22)
InChIKeyUWPRTDZKKPWYEJ-UHFFFAOYSA-N
XLogP1.05
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid?
The IUPAC name of 2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid (CID 21422813) is 2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid?
The canonical SMILES for 2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid is O=C1C(O)C(c2ccccc2S(=O)(=O)O)=NN1c1ccccc1.
What is the InChIKey of 2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid?
The InChIKey is UWPRTDZKKPWYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S/c18-14-13(11-8-4-5-9-12(11)23(20,21)22)16-17(15(14)19)10-6-2-1-3-7-10/h1-9,14,18H,(H,20,21,22).
What are the key properties of 2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid?
2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid has a molecular weight of 332.34 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-5-oxo-1-phenyl-4H-pyrazol-3-yl)benzenesulfonic acid is sourced from PubChem (CID 21422813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).