4-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

C13H9ClN2O6S — CID 69139666

IUPAC4-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1cc(S(=O)(=O)c2ccc(Cl)cc2)[nH]n1
InChIInChI=1S/C13H9ClN2O6S/c14-7-1-3-8(4-2-7)23(21,22)12-5-9(15-16-12)10(17)6-11(18)13(19)20/h1-6,17H,(H,15,16)(H,19,20)
InChIKeyLYYRPKCJMUDDGK-UHFFFAOYSA-N
MW356.74 g/mol
LogP1.45
Rot. Bonds5

About 4-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

4-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 69139666) has the molecular formula C13H9ClN2O6S and a molecular weight of 356.74 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID69139666
Molecular FormulaC13H9ClN2O6S
Molecular Weight356.74 g/mol
Exact Mass355.99
IUPAC Name4-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1cc(S(=O)(=O)c2ccc(Cl)cc2)[nH]n1
InChIInChI=1S/C13H9ClN2O6S/c14-7-1-3-8(4-2-7)23(21,22)12-5-9(15-16-12)10(17)6-11(18)13(19)20/h1-6,17H,(H,15,16)(H,19,20)
InChIKeyLYYRPKCJMUDDGK-UHFFFAOYSA-N
XLogP1.45
TPSA137.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.74
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 69139666) is 4-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)C=C(O)c1cc(S(=O)(=O)c2ccc(Cl)cc2)[nH]n1.
What is the InChIKey of 4-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is LYYRPKCJMUDDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O6S/c14-7-1-3-8(4-2-7)23(21,22)12-5-9(15-16-12)10(17)6-11(18)13(19)20/h1-6,17H,(H,15,16)(H,19,20).
What are the key properties of 4-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 356.74 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)sulfonyl-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 69139666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).