Ethyl 1-cyclopentyl-5-hydroxy-1H-pyrazole-4-carboxylate - ≥97% , CAS No.1547888-86-7

CAS: 1547888-86-7 Cat. No.: E933111 Molecular Weight: 224.26 PubChem CID: 82995001

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CNN(C1=O)C2CCCC2
• IUPAC Name: ethyl 2-cyclopentyl-3-oxo-1H-pyrazole-4-carboxylate
• InChIKey: UCEGHQGYNLLDDL-UHFFFAOYSA-N
• INCHI: 1S/C11H16N2O3/c1-2-16-11(15)9-7-12-13(10(9)14)8-5-3-4-6-8/h7-8,12H,2-6H2,1H3
• PubChem CID: 82995001
• Molecular Weight: 224.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolines
      • Subclass Pyrazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolines
• Subclass: Pyrazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolines
• Alternative Parents: Vinylogous amides Pyrazoles Heteroaromatic compounds Enoate esters Lactams Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Pyrazoline - Pyrazole - Azole - Lactam - 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 heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolines. These are compounds containing a pyrazoline ring, which is a five-member saturated aliphatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
• 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: 224.260 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 224.116 Da
• Monoisotopic Mass: 224.116 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 332.000
• 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