1,3-Dimethyl-1H-pyrazole-5-carboxylic acid - ≥97% , CAS No.5744-56-9

CAS: 5744-56-9 Cat. No.: D139018 Molecular Weight: 140.14 EC Number: 673-141-4

GRADE & PURITY ≥97%

Synonyms

BDBM50480960 | STK347695 | AS-5386 | ENT-24042 | 1,3-Dimethyl-1H-pyrazole-5-carboxylic acid | 1,3-dimethylpyrazol-5-carboxylic acid | 1,3-Dimethylpyrazole-5-carboxylicacid | InChI=1/C6H8N2O2/c1-4-3-5(6(9)10)8(2)7-4/h3H,1-2H3,(H,9,10 | 1,3-Dimethyl-1H-pyra

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

BDBM50480960 | STK347695 | AS-5386 | ENT-24042 | 1, 3-Dimethyl-1H-pyrazole-5-carboxylic acid | 1, 3-dimethylpyrazol-5-carboxylic acid | 1, 3-Dimethylpyrazole-5-carboxylicacid | InChI=1/C6H8N2O2/c1-4-3-5(6(9)10)8(2)7-4/h3H, 1-2H3, (H, 9, 10 | 1, 3-Dimethyl-1H-pyra

Specifications & Purity

≥97%

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: 488190480
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190480
• Canonical Smiles: CC1=NN(C(=C1)C(=O)O)C
• IUPAC Name: 2,5-dimethylpyrazole-3-carboxylic acid
• InChIKey: QRWZFUBHOQWUGH-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2O2/c1-4-3-5(6(9)10)8(2)7-4/h3H,1-2H3,(H,9,10)
• Isomeric SMILES: CC1=NN(C(=C1)C(=O)O)C
• WGK Germany: 1
• Molecular Weight: 140.14
• Reaxy-Rn: 126765
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=126765&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: 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-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Heteroaromatic compound - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 208-213°C
• Molecular Weight: 140.140 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 140.059 Da
• Monoisotopic Mass: 140.059 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 149.000
• 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