2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid

C11H12N2O4S — CID 87143405

IUPAC2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid
SMILESO=c1cc(-c2ccccc2)[nH]n1CCS(=O)(=O)O
InChIInChI=1S/C11H12N2O4S/c14-11-8-10(9-4-2-1-3-5-9)12-13(11)6-7-18(15,16)17/h1-5,8,12H,6-7H2,(H,15,16,17)
InChIKeyCWTFNPQAICLHJR-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.73
Rot. Bonds4

About 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid

2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid (PubChem CID 87143405) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid
PubChem CID87143405
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid
SMILESO=c1cc(-c2ccccc2)[nH]n1CCS(=O)(=O)O
InChIInChI=1S/C11H12N2O4S/c14-11-8-10(9-4-2-1-3-5-9)12-13(11)6-7-18(15,16)17/h1-5,8,12H,6-7H2,(H,15,16,17)
InChIKeyCWTFNPQAICLHJR-UHFFFAOYSA-N
XLogP0.73
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.73
H-Bond Donors ≤ 52
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 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid?
The IUPAC name of 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid (CID 87143405) is 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid?
The canonical SMILES for 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid is O=c1cc(-c2ccccc2)[nH]n1CCS(=O)(=O)O.
What is the InChIKey of 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid?
The InChIKey is CWTFNPQAICLHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c14-11-8-10(9-4-2-1-3-5-9)12-13(11)6-7-18(15,16)17/h1-5,8,12H,6-7H2,(H,15,16,17).
What are the key properties of 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid?
2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid has a molecular weight of 268.29 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid is sourced from PubChem (CID 87143405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).