tert-butyl 3-bromo-1H-pyrazole-5-carboxylate - ≥97% , CAS No.2089292-35-1

CAS: 2089292-35-1 Cat. No.: T999677 Molecular Weight: 247.09 EC Number: 970-139-8 PubChem CID: 118988243

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)C1=NNC(=C1)Br
• IUPAC Name: tert-butyl 5-bromo-1H-pyrazole-3-carboxylate
• InChIKey: VPIWWRZZTQAJFT-UHFFFAOYSA-N
• INCHI: 1S/C8H11BrN2O2/c1-8(2,3)13-7(12)5-4-6(9)11-10-5/h4H,1-3H3,(H,10,11)
• PubChem CID: 118988243
• Molecular Weight: 247.09

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: Fatty acid esters Heteroaromatic compounds Carboxylic acid esters Vinyl bromides Monocarboxylic acids and derivatives Hydrazones Bromoalkenes Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-3-carboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Bromoalkene - Haloalkene - Vinyl halide - Vinyl bromide - Monocarboxylic acid or derivatives - Hydrazone - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen 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: 247.090 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 246 Da
• Monoisotopic Mass: 246 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 203.000
• 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