3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid

C13H16N2O4S — CID 21396872

IUPAC3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid
SMILESCc1ccc(-c2cc(=O)n(CCCS(=O)(=O)O)[nH]2)cc1
InChIInChI=1S/C13H16N2O4S/c1-10-3-5-11(6-4-10)12-9-13(16)15(14-12)7-2-8-20(17,18)19/h3-6,9,14H,2,7-8H2,1H3,(H,17,18,19)
InChIKeyNCYYMMQUKUEUFA-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.43
Rot. Bonds5

About 3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid

3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid (PubChem CID 21396872) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid
PubChem CID21396872
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid
SMILESCc1ccc(-c2cc(=O)n(CCCS(=O)(=O)O)[nH]2)cc1
InChIInChI=1S/C13H16N2O4S/c1-10-3-5-11(6-4-10)12-9-13(16)15(14-12)7-2-8-20(17,18)19/h3-6,9,14H,2,7-8H2,1H3,(H,17,18,19)
InChIKeyNCYYMMQUKUEUFA-UHFFFAOYSA-N
XLogP1.43
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.43
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-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid (CID 21396872) is 3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid is Cc1ccc(-c2cc(=O)n(CCCS(=O)(=O)O)[nH]2)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid?
The InChIKey is NCYYMMQUKUEUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-10-3-5-11(6-4-10)12-9-13(16)15(14-12)7-2-8-20(17,18)19/h3-6,9,14H,2,7-8H2,1H3,(H,17,18,19).
What are the key properties of 3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid?
3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid has a molecular weight of 296.35 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid is sourced from PubChem (CID 21396872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).