Ethyl 5-Hydroxy-4-methylpyrazole-3-carboxylate - ≥95% , CAS No.60178-98-5

CAS: 60178-98-5 Cat. No.: E1030830 Formula: C₇H₁₀N₂O₃ Peso molecolare: 170.17 PubChem CID: 13010360

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CCOC(=O)C1=C(C(=O)NN1)C

IUPAC Name

ethyl 4-methyl-5-oxo-1,2-dihydropyrazole-3-carboxylate

InChIKey

UZYUEVONCXSOKT-UHFFFAOYSA-N

INCHI

1S/C7H10N2O3/c1-3-12-7(11)5-4(2)6(10)9-8-5/h3H2,1-2H3,(H2,8,9,10)

Isomeri SMILES

CCOC(=O)C1=C(C(=O)NN1)C

PubChem CID

13010360

Peso molecolare

170.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Pyrazolones Vinylogous amides Heteroaromatic compounds Lactams Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Pyrazolinone - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 170.170 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 170.069 Da
• Monoisotopic Mass: 170.069 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 257.000
• 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