3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid

C9H14N2O6S — CID 54481209

IUPAC3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid
SMILESCCOC(=O)c1nn(CCCS(=O)(=O)O)cc1O
InChIInChI=1S/C9H14N2O6S/c1-2-17-9(13)8-7(12)6-11(10-8)4-3-5-18(14,15)16/h6,12H,2-5H2,1H3,(H,14,15,16)
InChIKeyXPCMIVWCUICGGI-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.04
Rot. Bonds6

About 3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid

3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid (PubChem CID 54481209) has the molecular formula C9H14N2O6S and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid
PubChem CID54481209
Molecular FormulaC9H14N2O6S
Molecular Weight278.29 g/mol
Exact Mass278.06
IUPAC Name3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid
SMILESCCOC(=O)c1nn(CCCS(=O)(=O)O)cc1O
InChIInChI=1S/C9H14N2O6S/c1-2-17-9(13)8-7(12)6-11(10-8)4-3-5-18(14,15)16/h6,12H,2-5H2,1H3,(H,14,15,16)
InChIKeyXPCMIVWCUICGGI-UHFFFAOYSA-N
XLogP0.04
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid (CID 54481209) is 3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid is CCOC(=O)c1nn(CCCS(=O)(=O)O)cc1O.
What is the InChIKey of 3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid?
The InChIKey is XPCMIVWCUICGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O6S/c1-2-17-9(13)8-7(12)6-11(10-8)4-3-5-18(14,15)16/h6,12H,2-5H2,1H3,(H,14,15,16).
What are the key properties of 3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid?
3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid has a molecular weight of 278.29 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 54481209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).