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

C12H14N2O4S — CID 21396873

IUPAC3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid
SMILESO=c1cc(-c2ccccc2)[nH]n1CCCS(=O)(=O)O
InChIInChI=1S/C12H14N2O4S/c15-12-9-11(10-5-2-1-3-6-10)13-14(12)7-4-8-19(16,17)18/h1-3,5-6,9,13H,4,7-8H2,(H,16,17,18)
InChIKeyLNMYTRILOXNULC-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.12
Rot. Bonds5

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

3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid (PubChem CID 21396873) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid
PubChem CID21396873
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid
SMILESO=c1cc(-c2ccccc2)[nH]n1CCCS(=O)(=O)O
InChIInChI=1S/C12H14N2O4S/c15-12-9-11(10-5-2-1-3-6-10)13-14(12)7-4-8-19(16,17)18/h1-3,5-6,9,13H,4,7-8H2,(H,16,17,18)
InChIKeyLNMYTRILOXNULC-UHFFFAOYSA-N
XLogP1.12
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.12
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 3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid (CID 21396873) is 3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid is O=c1cc(-c2ccccc2)[nH]n1CCCS(=O)(=O)O.
What is the InChIKey of 3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid?
The InChIKey is LNMYTRILOXNULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c15-12-9-11(10-5-2-1-3-6-10)13-14(12)7-4-8-19(16,17)18/h1-3,5-6,9,13H,4,7-8H2,(H,16,17,18).
What are the key properties of 3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid?
3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid has a molecular weight of 282.32 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid is sourced from PubChem (CID 21396873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).