Ethyl 1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylate - ≥97% , CAS No.5932-31-0

CAS: 5932-31-0 Cat. No.: E420043 Molecular Weight: 180.21 EC Number: 696-180-9

GRADE & PURITY ≥97%

Synonyms

NDGAORNQTOHHSU-UHFFFAOYSA-N | DG-0049 | SCHEMBL17927711 | ethyl 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate | ethyl 2,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylate | SCHEMBL5079536 | AKOS003673608 | MFCD07778361 | 1,4,5,6-TETRAHYDRO-CYCLOPENTAPY

Storage

Room temperature

Overview

Ethyl 1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylate (CAS# 5932-31-0) is a useful research chemical compound.

Specifications

Synonyms

NDGAORNQTOHHSU-UHFFFAOYSA-N | DG-0049 | SCHEMBL17927711 | ethyl 1H, 4H, 5H, 6H-cyclopenta[c]pyrazole-3-carboxylate | ethyl 2, 4, 5, 6-tetrahydrocyclopenta[c]pyrazole-3-carboxylate | SCHEMBL5079536 | AKOS003673608 | MFCD07778361 | 1, 4, 5, 6-TETRAHYDRO-CYCLOPENTAPY

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488200268
• Canonical Smiles: CCOC(=O)C1=NNC2=C1CCC2
• IUPAC Name: ethyl 1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylate
• InChIKey: NDGAORNQTOHHSU-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O2/c1-2-13-9(12)8-6-4-3-5-7(6)10-11-8/h2-5H2,1H3,(H,10,11)
• Isomeric SMILES: CCOC(=O)C1=NNC2=C1CCC2
• Molecular Weight: 180.21
• Reaxy-Rn: 8972
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8972&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 Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic 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: 180.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.09 Da
• Monoisotopic Mass: 180.09 Da
• Topological Polar Surface Area: 55.000 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