3,5-Pyrazoledicarboxylic Acid - ≥95% , CAS No.3112-31-0

CAS: 3112-31-0 Cat. No.: P1505168 Molecular Weight: 156.10 Beilstein Registry Number: 25162 EC Number: 221-474-7

GRADE & PURITY ≥95%

Synonyms

3,5-Pyrazoledicarboxylic acid | 3,5-pyrazole-dicarboxylic acid | FT-0634672 | 3-methyl-butyryl chloride | DTXSID90185057 | N,N-Dibenzyl-p-phenylenediamine | 3,5-Pyrazole dicarboxylic acid | NSC 5277 | p-Bromophenyl thiol | MFCD00005273 | AM9904 | EINECS 2

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

3, 5-Pyrazoledicarboxylic acid | 3, 5-pyrazole-dicarboxylic acid | FT-0634672 | 3-methyl-butyryl chloride | DTXSID90185057 | N, N-Dibenzyl-p-phenylenediamine | 3, 5-Pyrazole dicarboxylic acid | NSC 5277 | p-Bromophenyl thiol | MFCD00005273 | AM9904 | EINECS 2

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(NN=C1C(=O)O)C(=O)O
• IUPAC Name: 1H-pyrazole-3,5-dicarboxylic acid
• InChIKey: YDMVPJZBYSWOOP-UHFFFAOYSA-N
• INCHI: 1S/C5H4N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)
• Isomeric SMILES: C1=C(NN=C1C(=O)O)C(=O)O
• Alternate CAS: 303180-11-2
• Molecular Weight: 156.10
• Beilstein: 25162
• Reaxy-Rn: 147821

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: Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Dicarboxylic acid or derivatives - Heteroaromatic compound - Azacycle - 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

• Sensitivity: air sensitive
• Melt Point(°C): 287 °C
• Molecular Weight: 156.100 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 156.017 Da
• Monoisotopic Mass: 156.017 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 193.000
• 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

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