5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid

C12H13N3O6S — CID 139614444

IUPAC5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
SMILESCCOC(=O)C1=NN(c2ccc(N)cc2S(=O)(=O)O)C(=O)C1
InChIInChI=1S/C12H13N3O6S/c1-2-21-12(17)8-6-11(16)15(14-8)9-4-3-7(13)5-10(9)22(18,19)20/h3-5H,2,6,13H2,1H3,(H,18,19,20)
InChIKeyFYGDFXDXJDUWML-UHFFFAOYSA-N
MW327.32 g/mol
LogP0.17
Rot. Bonds4

About 5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid

5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid (PubChem CID 139614444) has the molecular formula C12H13N3O6S and a molecular weight of 327.32 g/mol. Its IUPAC name is 5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
PubChem CID139614444
Molecular FormulaC12H13N3O6S
Molecular Weight327.32 g/mol
Exact Mass327.05
IUPAC Name5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
SMILESCCOC(=O)C1=NN(c2ccc(N)cc2S(=O)(=O)O)C(=O)C1
InChIInChI=1S/C12H13N3O6S/c1-2-21-12(17)8-6-11(16)15(14-8)9-4-3-7(13)5-10(9)22(18,19)20/h3-5H,2,6,13H2,1H3,(H,18,19,20)
InChIKeyFYGDFXDXJDUWML-UHFFFAOYSA-N
XLogP0.17
TPSA139.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid?
The IUPAC name of 5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid (CID 139614444) is 5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid?
The canonical SMILES for 5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid is CCOC(=O)C1=NN(c2ccc(N)cc2S(=O)(=O)O)C(=O)C1.
What is the InChIKey of 5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid?
The InChIKey is FYGDFXDXJDUWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6S/c1-2-21-12(17)8-6-11(16)15(14-8)9-4-3-7(13)5-10(9)22(18,19)20/h3-5H,2,6,13H2,1H3,(H,18,19,20).
What are the key properties of 5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid?
5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid has a molecular weight of 327.32 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid is sourced from PubChem (CID 139614444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).