Ethyl 4-nitro-1H-pyrazole-3-carboxylate - ≥95% , CAS No.55864-87-4

CAS: 55864-87-4 Cat. No.: E589479 Molecular Weight: 185.14 EC Number: 866-055-5

GRADE & PURITY ≥95%

Synonyms

DS-11653 | F14087 | EN300-232652 | Ethyl 4-nitro-1H-pyrazole-5-carboxylate | SR-01000399522 | SCHEMBL954612 | A870078 | Ethyl 4-nitro-1H-pyrazole-5-carboxylate # | AKOS025394750 | MFCD00195040 | Ethyl4-nitro-1H-pyrazole-3-carboxylate | SY107655 | FT-07290

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

DS-11653 | F14087 | EN300-232652 | Ethyl 4-nitro-1H-pyrazole-5-carboxylate | SR-01000399522 | SCHEMBL954612 | A870078 | Ethyl 4-nitro-1H-pyrazole-5-carboxylate # | AKOS025394750 | MFCD00195040 | Ethyl4-nitro-1H-pyrazole-3-carboxylate | SY107655 | FT-07290

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(C=NN1)[N+](=O)[O-]
• IUPAC Name: ethyl 4-nitro-1H-pyrazole-5-carboxylate
• InChIKey: GNGKEGKMDXAMKJ-UHFFFAOYSA-N
• INCHI: 1S/C6H7N3O4/c1-2-13-6(10)5-4(9(11)12)3-7-8-5/h3H,2H2,1H3,(H,7,8)
• Isomeric SMILES: CCOC(=O)C1=C(C=NN1)[N+](=O)[O-]
• Alternate CAS: 55864-87-4
• NSC Number: 360636
• Molecular Weight: 185.14
• Reaxy-Rn: 13761
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13761&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: Nitroaromatic compounds Heteroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Heteroaromatic compound - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic zwitterion - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organonitrogen compound - Aromatic heteromonocyclic 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: 185.140 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 185.044 Da
• Monoisotopic Mass: 185.044 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 214.000
• 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