GRADE & PURITY ≥97%

Synonyms

2-(3,5-dimethylpyrazol-1-yl)ethanol | 3,5-Dimethyl-1-(2-hydroxyethyl)pyrazole | SCHEMBL351589 | DTXCID60244620

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(3, 5-dimethylpyrazol-1-yl)ethanol | 3, 5-Dimethyl-1-(2-hydroxyethyl)pyrazole | SCHEMBL351589 | DTXCID60244620

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=NN1CCO)C
• IUPAC Name: 2-(3,5-dimethylpyrazol-1-yl)ethanol
• InChIKey: ZGJJEKYPEQXOBM-UHFFFAOYSA-N
• INCHI: 1S/C7H12N2O/c1-6-5-7(2)9(8-6)3-4-10/h5,10H,3-4H2,1-2H3
• Isomeric SMILES: CC1=CC(=NN1CCO)C
• Molecular Weight: 140.19

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: Pyrazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Pyrazole - Azacycle - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic 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

• Boil Point(°C): 92 °C at 1.6 mmHg
• Melt Point(°C): 61-64°
• Molecular Weight: 140.180 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 140.095 Da
• Monoisotopic Mass: 140.095 Da
• Topological Polar Surface Area: 38.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 108.000
• 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