Ethyl 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylate - ≥95% , CAS No.86477-09-0

CAS: 86477-09-0 Cat. No.: E195407 Molecular Weight: 180.2

GRADE & PURITY ≥95%

Synonyms

ethyl 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylate|86477-09-0|5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid ethyl ester|MFCD11975789|ethyl 4H,5H,6H-pyrrolo[1,2-b]pyrazole-2-carboxylate|5,6-dihydro-4H-pyrrolo(1,2-b)pyrazole-2-carboxylic ac

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

ethyl 5, 6-dihydro-4H-pyrrolo[1, 2-b]pyrazole-2-carboxylate | 86477-09-0 | 5, 6-dihydro-4H-pyrrolo[1, 2-b]pyrazole-2-carboxylic acid ethyl ester | MFCD11975789 | ethyl 4H, 5H, 6H-pyrrolo[1, 2-b]pyrazole-2-carboxylate | 5, 6-dihydro-4H-pyrrolo(1, 2-b)pyrazole-2-carboxylic ac

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NN2CCCC2=C1
• IUPAC Name: ethyl 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylate
• InChIKey: MGGGSJRWNQFCLE-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O2/c1-2-13-9(12)8-6-7-4-3-5-11(7)10-8/h6H,2-5H2,1H3
• Isomeric SMILES: CCOC(=O)C1=NN2CCCC2=C1
• Molecular Weight: 180.2
• Reaxy-Rn: 4439533
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4439533&ln=

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: Pyrazole carboxylic acids and derivatives Pyrroles Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Pyrrolopyrazole - Azole - Pyrazole - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - 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: 180.200 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.09 Da
• Monoisotopic Mass: 180.09 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 208.000
• 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