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

C13H10N2O6S — CID 69139503

IUPAC4-[4-(benzenesulfonyl)-1H-pyrazol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1[nH]ncc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10N2O6S/c16-9(6-10(17)13(18)19)12-11(7-14-15-12)22(20,21)8-4-2-1-3-5-8/h1-7,16H,(H,14,15)(H,18,19)
InChIKeyZOQSHDUBOPXLCZ-UHFFFAOYSA-N
MW322.30 g/mol
LogP0.80
Rot. Bonds5

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

4-[4-(benzenesulfonyl)-1H-pyrazol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 69139503) has the molecular formula C13H10N2O6S and a molecular weight of 322.30 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)-1H-pyrazol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)-1H-pyrazol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID69139503
Molecular FormulaC13H10N2O6S
Molecular Weight322.30 g/mol
Exact Mass322.03
IUPAC Name4-[4-(benzenesulfonyl)-1H-pyrazol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1[nH]ncc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10N2O6S/c16-9(6-10(17)13(18)19)12-11(7-14-15-12)22(20,21)8-4-2-1-3-5-8/h1-7,16H,(H,14,15)(H,18,19)
InChIKeyZOQSHDUBOPXLCZ-UHFFFAOYSA-N
XLogP0.80
TPSA137.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 50.80
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-[4-(benzenesulfonyl)-1H-pyrazol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[4-(benzenesulfonyl)-1H-pyrazol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 69139503) is 4-[4-(benzenesulfonyl)-1H-pyrazol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[4-(benzenesulfonyl)-1H-pyrazol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[4-(benzenesulfonyl)-1H-pyrazol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)C=C(O)c1[nH]ncc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[4-(benzenesulfonyl)-1H-pyrazol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is ZOQSHDUBOPXLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O6S/c16-9(6-10(17)13(18)19)12-11(7-14-15-12)22(20,21)8-4-2-1-3-5-8/h1-7,16H,(H,14,15)(H,18,19).
What are the key properties of 4-[4-(benzenesulfonyl)-1H-pyrazol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[4-(benzenesulfonyl)-1H-pyrazol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 322.30 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)-1H-pyrazol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 69139503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).