4-Pyrazolecarboxylic acid - ≥98% , CAS No.37718-11-9

CAS: 37718-11-9 Cat. No.: P119073 Molecular Weight: 112.09 EC Number: 253-641-5

GRADE & PURITY ≥98%

Synonyms

4-Carboxypyrazole | Pyrazole-4-carboxylic Acid | 1H-Pyrazole-4-carboxylic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Carboxypyrazole | Pyrazole-4-carboxylic Acid | 1H-Pyrazole-4-carboxylic acid

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488194157
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194157
• Canonical Smiles: C1=C(C=NN1)C(=O)O
• IUPAC Name: 1H-pyrazole-4-carboxylic acid
• InChIKey: IMBBXSASDSZJSX-UHFFFAOYSA-N
• INCHI: 1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8)
• Isomeric SMILES: C1=C(C=NN1)C(=O)O
• WGK Germany: 3
• Molecular Weight: 112.09
• Reaxy-Rn: 110899
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=110899&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Vinylogous amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-4-carboxylic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 275 °C
• Molecular Weight: 112.090 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 112.027 Da
• Monoisotopic Mass: 112.027 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 104.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Ping Lu, Zhenhua Sun, Zhaoyang Qi, Jie Chen, Changshen Ye, Ting Qiu.  (2023)  Molecular engineering to fabricating dinuclear-crossed secondary building units in metal-organic frameworks for aromatic sulfur-containing compounds adsorption.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2023.124879]

2. Xiuxuan Fang, Yingzhi Zhu, Haotian Dong, Na Ma, Wei Dai.  (2022)  Ability evaluation of thiophenic sulfurs capture with a novel (MOF-818)-on-(Cu-BTC) composite in the presence of moisture.  MICROPOROUS AND MESOPOROUS MATERIALS,      [PMID:] [10.1016/j.micromeso.2022.111756]

3. Xu Liu, Peide An, Yide Han, Hao Meng, Xia Zhang.  (2024)  MOF-818(Cu)-derived bi-nanozymes of laccase and catecholase mimics and colorimetric sensing to epinephrine.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2024.110559]

4. Li Zhang, Yu Han, Ming Sun, Shaobin Li.  (2024)  Non-enzymatic electrochemical sensor based on ionic liquid [BMIM][PF6] functionalized zirconium‑copper bimetallic MOF composite for the detection of nitrite in food samples.  FOOD CHEMISTRY,      [PMID:38878537] [10.1016/j.foodchem.2024.140023]

5. Wei Li, Xin Hu, Anyi Chen, Rongxin Wu, Chaorui Li.  (2025)  Sensitive detection of Golgi protein 73 by magnetic separation combined with a dual nanozyme MOF-818 and magnetic nucleus@bifunctional shell (Fe3O4@PB-Au) cascade reaction catalytic amplification strategy.  Analytical Methods,      [PMID:40062394] [10.1039/D4AY02256D]

6. Hai Chi, Yue Xiao, Xuefei Wen, Houqi Ning, Xingzhong Zhang, Hongrui Chen, Jie Tang.  (2025)  An electrochemical sensor employing a molecularly imprinted-aptamer synergistic recognition strategy based on Cu-Zr bimetallic MOF-818 for the highly sensitive detection of zearalenone.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2025.107243]

7. Hai Chi, Yue Xiao, Houqi Ning, Xingzhong Zhang, Hongrui Chen, Jie Tang, Xuefei Wen.  (2025)  Thiol-ene click reaction aptamer sensor based on MWCNT-COOH/MOF-818 composite for highly sensitive detection of foodborne pathogenic bacteria.  Current Research in Food Science,      [PMID:40978513] [10.1016/j.crfs.2025.101193]

8. Wu Chaoqian, Wang Yanlin, Li Nana, Zhang Haoqing, Ge Tida, Yu Shaoning.  (2025)  MOF-818 nanozyme-based biosensor for specific point-of-care testing of Bacillus subtilis in complex agricultural soil.  MICROCHIMICA ACTA,  192  (11): (1-13).  [PMID:41175228] [10.1007/s00604-025-07526-x]

9. Haonan Zhang, Huili Zhao, Yingying Liu, Tuo Ji, Yuzhi Gao, Guohua Chen, Yuwei Bian, Zhiwen Zhao, Kun Yu, Xinwei Li, Xuzhu Gao.  (2025)  A multifunctional MOF-818-based nanozyme for synergistic therapy of hepatic steatosis via dual-channel lipid regulation and ROS scavenging.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.171909]

10. Jing Tang, Guangping Qin, Qiuhui Wen, Wenhao Li, Liuci Huang, Jian Liang, Zhijiao Tang, Zhengyi Chen, Yumin Wang.  (2026)  Accelerating the peroxidase-like activity of MOF-818@au NPs for colorimetric/portable Raman dual-mode sensing of Alzheimer's disease-related miRNA.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2026.117725]

11. Xue Zhang, Tao Zhang, Miao Zeng, Puxu Liu, Suhang Wang, Yu Wang, Kaijie Chen.  (2026)  Tuning Guest Cations to Liberate Pore Space for Efficient C4 Hydrocarbon Separation.  Inorganic Chemistry Frontiers,      [PMID:] [10.1039/D6QI00294C]