3-Ethyl 5-borono-1H-pyrazole-3-carboxylate - ≥98% , CAS No.92988-09-5

CAS: 92988-09-5 Cat. No.: E1035751 Molecular Weight: 183.96 PubChem CID: 289194

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=NN1)C(=O)OCC)(O)O
• IUPAC Name: (3-ethoxycarbonyl-1H-pyrazol-5-yl)boronic acid
• InChIKey: QHXTVTLYLGSDEI-UHFFFAOYSA-N
• INCHI: 1S/C6H9BN2O4/c1-2-13-6(10)4-3-5(7(11)12)9-8-4/h3,11-12H,2H2,1H3,(H,8,9)
• Isomeric SMILES: B(C1=CC(=NN1)C(=O)OCC)(O)O
• PubChem CID: 289194
• Molecular Weight: 183.96

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 Carboxylic acid esters Boronic acids Organic metalloid salts Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Heteroaromatic compound - Boronic acid derivative - Boronic acid - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic metalloid salt - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organoboron compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organic oxygen 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

• Molecular Weight: 183.960 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 184.066 Da
• Monoisotopic Mass: 184.066 Da
• Topological Polar Surface Area: 95.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 189.000
• 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

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