3-Ethoxy-4-nitro-1H-pyrazole - ≥95% , CAS No.400878-03-7

CAS: 400878-03-7 Cat. No.: E736329 Formula: C₅H₇N₃O₃ Peso molecolare: 157.13 Numero EC: 835-445-7 PubChem CID: 3597812

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Desiccated

Spedito in

Wet ice

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Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CCOC1=C(C=NN1)[N+](=O)[O-]
• IUPAC Name: 5-ethoxy-4-nitro-1H-pyrazole
• InChIKey: PFGDUBXKJBQGRB-UHFFFAOYSA-N
• INCHI: 1S/C5H7N3O3/c1-2-11-5-4(8(9)10)3-6-7-5/h3H,2H2,1H3,(H,6,7)
• Isomeri SMILES: CCOC1=C(C=NN1)[N+](=O)[O-]
• PubChem CID: 3597812
• Peso molecolare: 157.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Classe Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Classe: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Alkyl aryl ethers Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Alkyl aryl ether - Azole - Pyrazole - Heteroaromatic compound - Ether - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic zwitterion - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic 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: 157.130 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 157.049 Da
• Monoisotopic Mass: 157.049 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 146.000
• 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