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The structures of the synthesized compounds were confirmed by infrared, nuclear magnetic resonance, and mass spectroscopy analysis, while compound\n                    <jats:bold>8a<\/jats:bold>\n                    was further confirmed by single\u2010crystal X\u2010ray diffraction and computational studies. The crystal structure of\n                    <jats:bold>8a<\/jats:bold>\n                    revealed a nonplanar conformation stabilized by N\uf8ffH\u00b7\u00b7\u00b7O hydrogen bonding and a weak C\uf8ffH\u00b7\u00b7\u00b7O\/N contacts. Hirshfeld surface analysis of\n                    <jats:bold>8a<\/jats:bold>\n                    showed that H\u00b7\u00b7\u00b7H contacts dominate the packing, accounting for 52.8%. Density functional theory calculations showed a highest occupied molecular orbital\u2013lowest unoccupied molecular orbital gap of 3.999\u2009eV, indicating a moderate electronic stability with charge transfer ability. The in vitro antitumor activity of the synthesized compounds was evaluated against liver (HepG2), breast (MCF\u20107), and colorectal (HCT\u2010116) cancer cell lines, using the sulforhodamine B (SRB) assay. Compound\n                    <jats:bold>3<\/jats:bold>\n                    showed the highest activity against MCF\u20107 (IC\n                    <jats:sub>50<\/jats:sub>\n                    \u2009=\u20092.2\u2009\u00b1\u20090.3\u2009\u03bcg\/mL), while the thiophene pyrazole hybrid\n                    <jats:bold>8b<\/jats:bold>\n                    demonstrates greater activity than\n                    <jats:bold>8a<\/jats:bold>\n                    against all tested cell lines. In silico evaluation indicated that\n                    <jats:bold>8b<\/jats:bold>\n                    showed the most balanced safety and drug likeness profile.\n                  <\/jats:p>","DOI":"10.1002\/open.70226","type":"journal-article","created":{"date-parts":[[2026,5,18]],"date-time":"2026-05-18T11:27:45Z","timestamp":1779103665000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Synthesis, X\u2010Ray Analysis, Anticancer Activity, Computational, and in Silico Studies of New Thiophene Pyrazole Conjugates"],"prefix":"10.1002","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9742-3573","authenticated-orcid":false,"given":"Abdullatif Bin","family":"Muhsinah","sequence":"first","affiliation":[{"name":"Department of Pharmacognosy College of Pharmacy King Khalid University  Abha Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5300-9189","authenticated-orcid":false,"given":"Nabila A.","family":"Kheder","sequence":"additional","affiliation":[{"name":"Department of Chemistry Faculty of Science Cairo University  Giza Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4492-2181","authenticated-orcid":false,"given":"Ismail A.","family":"Elhaty","sequence":"additional","affiliation":[{"name":"Department of Nutrition and Dietetics Faculty of Health Sciences Istanbul Gelisim University  Istanbul Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9762-0323","authenticated-orcid":false,"given":"Yahia N.","family":"Mabkhot","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry College of Pharmacy King Khalid University  Abha Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,5,18]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/jhet.3688"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.2174\/157340607779317599"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2010.08.044"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13065\u2010019\u20100569\u20108"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1155\/2010\/369141"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.2478\/v10007\u2010007\u20100041\u20105"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.37285\/ijpsn.2008.1.2.4"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm00117a019"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2020.104026"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1134\/S1070363224613413"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2014.11.059"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1039\/d2md00206j"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1039\/D4RA08866B"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1039\/D5RA06852E"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1039\/D6RA00429F"},{"key":"e_1_2_10_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2026.146312"},{"key":"e_1_2_10_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2025.144424"},{"key":"e_1_2_10_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2026.145286"},{"key":"e_1_2_10_20_1","doi-asserted-by":"publisher","DOI":"10.1002\/cbdv.202400313"},{"key":"e_1_2_10_21_1","doi-asserted-by":"publisher","DOI":"10.1107\/s2053273314026370"},{"key":"e_1_2_10_22_1","doi-asserted-by":"publisher","DOI":"10.1107\/s0108767307043930"},{"key":"e_1_2_10_23_1","doi-asserted-by":"publisher","DOI":"10.1107\/S1600576719014092"},{"key":"e_1_2_10_24_1","doi-asserted-by":"publisher","DOI":"10.1039\/B704980C"},{"key":"e_1_2_10_25_1","volume-title":"Crystal Explorer 17 in","author":"Turner M. 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