tert-butyl 3-bromo-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazole-5-carboxylate - ≥97% , CAS No.1784831-22-6

CAS: 1784831-22-6 Cat. No.: T630442 Molecular Weight: 288.14 EC Number: 890-558-9 PubChem CID: 105525371

GRADE & PURITY ≥97%

Synonyms

1784831-22-6 | tert-Butyl 3-bromo-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate | tert-Butyl 3-bromo-4,6-dihydropyrrolo[3,4-c]pyrazole-5(2H)-carboxylate | BS-51819 | D74069 | tert-butyl 3-bromo-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate | tert

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1784831-22-6 | tert-Butyl 3-bromo-4, 6-dihydropyrrolo[3, 4-c]pyrazole-5(1H)-carboxylate | tert-Butyl 3-bromo-4, 6-dihydropyrrolo[3, 4-c]pyrazole-5(2H)-carboxylate | BS-51819 | D74069 | tert-butyl 3-bromo-2H, 4H, 5H, 6H-pyrrolo[3, 4-c]pyrazole-5-carboxylate | tert

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC2=C(C1)NN=C2Br
• IUPAC Name: tert-butyl 3-bromo-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylate
• InChIKey: KGQAIHPYYHKKMN-UHFFFAOYSA-N
• INCHI: 1S/C10H14BrN3O2/c1-10(2,3)16-9(15)14-4-6-7(5-14)12-13-8(6)11/h4-5H2,1-3H3,(H,12,13)
• PubChem CID: 105525371
• Molecular Weight: 288.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyrazoles
• Alternative Parents: Aryl bromides Pyrroles Pyrazoles Heteroaromatic compounds Carbamate esters Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyrazole - Aryl bromide - Aryl halide - Azole - Pyrazole - Pyrrole - Heteroaromatic compound - Carbamic acid ester - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyrazoles. These are polycyclic aromatic compounds containing a pyrrole fused to a pyrazole ring. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrazole is a 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers.
• 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: 288.140 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 287.027 Da
• Monoisotopic Mass: 287.027 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 292.000
• 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