{
  "source": "ORD Dataset Wishlist",
  "snapshot_date": "2026-09-25",
  "ord_wishlist_status_at_snapshot": "Available",
  "ord_wishlist_card": "https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126886021",
  "ord_data_issue": null,
  "title": "Benchtop 19F NMR Spectroscopy optimized Knorr pyrazole synthesis of Celecoxib and Mavacoxib, 3-(trifluoromethyl) pyrazolyl benzenesulfonamides Non-Steroidal Anti-Inflammatory Drugs (NSAIDs)",
  "doi": "10.3390/spectroscj2040014",
  "journal": "Spectroscopy J",
  "publication_date": "2024-11-11",
  "authors": [
    "Andrew Chyu",
    "Selina Xi",
    "Joshua Kim",
    "Galen Liu",
    "Indalina Chan",
    "Seoyeon Hong",
    "Allen Ke",
    "Thomas Lavery",
    "Anushree Marimuthu",
    "Arjun Akula",
    "Edward Njoo"
  ],
  "article_open_access": {
    "status": "gold",
    "license": "cc-by"
  },
  "dataset_size_estimate": 100,
  "experiment_type": "kinetics",
  "ord_priority": "Low",
  "ord_difficulty": "Hard",
  "source_data_kind": "author_request_needed",
  "smiles_in_source": "no",
  "needs_author_contact": true,
  "data_locations": [
    {
      "url": "https://doi.org/10.3390/spectroscj2040014",
      "what": "Spectroscopy Journal (MDPI) 2024 article and SI, where the kinetics appear only as charts. The MDPI page returned 403 to the automated request, so it was not inspected.",
      "license": "CC-BY-4.0 (article, per Crossref)"
    },
    {
      "url": "https://chemrxiv.org/engage/chemrxiv/article-details/66fb91cb12ff75c3a10579c9",
      "what": "ChemRxiv preprint. Not fetched because ChemRxiv sits behind a Cloudflare challenge.",
      "license": "unknown"
    }
  ],
  "notes": "Source: Spectroscopy Journal 2024, 10.3390/spectroscj2040014 (CC BY 4.0 article; preprint on ChemRxiv). This is Knorr pyrazole synthesis toward celecoxib and mavacoxib, monitored by benchtop 19F NMR: about 100 kinetic profiles. The SI shows the kinetic data only as chart images, so the underlying time-course data must be obtained from the authors (coordinate through ORD). Once raw data is available, each profile maps to an ORD reaction with time-resolved outcomes. The structures are simple and known (1,3-dicarbonyl plus aryl hydrazine), so SMILES generation is easy.",
  "verification_caveats": "Kinetic time-course data needs a time-series outcome representation (multiple outcomes at different reaction times) and NMR-derived conversion or yield. Only charts are public. Values digitized from plots would be low-fidelity and hard to verify. Regioisomer formation may need separate product entries."
}