4-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

C13H9ClN2O6S — CID 69138849

IUPAC4-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1ccnn1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2O6S/c14-8-1-3-9(4-2-8)23(21,22)16-10(5-6-15-16)11(17)7-12(18)13(19)20/h1-7,17H,(H,19,20)
InChIKeyKPTHQDROSNHGJS-UHFFFAOYSA-N
MW356.74 g/mol
LogP1.33
Rot. Bonds5

About 4-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

4-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 69138849) has the molecular formula C13H9ClN2O6S and a molecular weight of 356.74 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID69138849
Molecular FormulaC13H9ClN2O6S
Molecular Weight356.74 g/mol
Exact Mass355.99
IUPAC Name4-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1ccnn1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2O6S/c14-8-1-3-9(4-2-8)23(21,22)16-10(5-6-15-16)11(17)7-12(18)13(19)20/h1-7,17H,(H,19,20)
InChIKeyKPTHQDROSNHGJS-UHFFFAOYSA-N
XLogP1.33
TPSA126.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.74
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 69138849) is 4-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)C=C(O)c1ccnn1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is KPTHQDROSNHGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O6S/c14-8-1-3-9(4-2-8)23(21,22)16-10(5-6-15-16)11(17)7-12(18)13(19)20/h1-7,17H,(H,19,20).
What are the key properties of 4-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 356.74 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 69138849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).