3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid

C12H12N2O6S — CID 19001194

IUPAC3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
SMILESCCOC(=O)C1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1
InChIInChI=1S/C12H12N2O6S/c1-2-20-12(16)10-7-11(15)14(13-10)8-4-3-5-9(6-8)21(17,18)19/h3-6H,2,7H2,1H3,(H,17,18,19)
InChIKeyYAJDANRUXQTNBR-UHFFFAOYSA-N
MW312.30 g/mol
LogP0.59
Rot. Bonds4

About 3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid

3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid (PubChem CID 19001194) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is 3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
PubChem CID19001194
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
SMILESCCOC(=O)C1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1
InChIInChI=1S/C12H12N2O6S/c1-2-20-12(16)10-7-11(15)14(13-10)8-4-3-5-9(6-8)21(17,18)19/h3-6H,2,7H2,1H3,(H,17,18,19)
InChIKeyYAJDANRUXQTNBR-UHFFFAOYSA-N
XLogP0.59
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid?
The IUPAC name of 3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid (CID 19001194) is 3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid?
The canonical SMILES for 3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid is CCOC(=O)C1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1.
What is the InChIKey of 3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid?
The InChIKey is YAJDANRUXQTNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c1-2-20-12(16)10-7-11(15)14(13-10)8-4-3-5-9(6-8)21(17,18)19/h3-6H,2,7H2,1H3,(H,17,18,19).
What are the key properties of 3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid?
3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid has a molecular weight of 312.30 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid is sourced from PubChem (CID 19001194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).