1,4-Di(1H-pyrazol-4-yl)benzene - ≥97% , CAS No.1036248-62-0

CAS: 1036248-62-0 Cat. No.: D281489 Molecular Weight: 210.24 EC Number: 813-911-0

GRADE & PURITY ≥97%

Synonyms

AS-55892 | YSWG116 | AKOS027430545 | 1036248-62-0 | W17145 | MFCD23704797 | 1,4-di(1H-pyrazol-4-yl)benzene | SCHEMBL16432987 | 4-(4-(1H-pyrazol-4-yl)phenyl)-1H-pyrazole | 4-[4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole | 1,4-bis(1h-pyrazol-4-yl)benzene | 1,4-Di

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AS-55892 | YSWG116 | AKOS027430545 | 1036248-62-0 | W17145 | MFCD23704797 | 1, 4-di(1H-pyrazol-4-yl)benzene | SCHEMBL16432987 | 4-(4-(1H-pyrazol-4-yl)phenyl)-1H-pyrazole | 4-[4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole | 1, 4-bis(1h-pyrazol-4-yl)benzene | 1, 4-Di

Specifications & Purity

≥97%

Legal Information

Ligand for MOF synthesis.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504772381
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772381
• Canonical Smiles: C1=CC(=CC=C1C2=CNN=C2)C3=CNN=C3
• IUPAC Name: 4-[4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole
• InChIKey: RUGLQPNWHSDVER-UHFFFAOYSA-N
• INCHI: 1S/C12H10N4/c1-2-10(12-7-15-16-8-12)4-3-9(1)11-5-13-14-6-11/h1-8H,(H,13,14)(H,15,16)
• Isomeric SMILES: C1=CC(=CC=C1C2=CNN=C2)C3=CNN=C3
• Molecular Weight: 210.24
• Reaxy-Rn: 11144319
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11144319&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: Phenylpyrazoles
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Hydrazones Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Hydrazone - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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

• Molecular Weight: 210.230 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 210.091 Da
• Monoisotopic Mass: 210.091 Da
• Topological Polar Surface Area: 57.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 201.000
• 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. Jinfeng Li, Nan Zhang, Qianwen Wang, Bo Tian, Zhigang Li, Jianwei Zhang, Haijiao Xie, Haifeng Gu, Hongtao Zhao.  (2025)  γ-Irradiation induced preparation of pyrazolate-based metal–organic framework for efficient uranium adsorption.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.163435]