1-Nitropyrazole - ≥98% , CAS No.7119-95-1

CAS: 7119-95-1 Cat. No.: N122404 Formula: C₃H₃N₃O₂ Molecular Weight: 113.07 EC Number: 625-382-1

GRADE & PURITY ≥98%

Synonyms

1H-Pyrazole, 1-nitro-|1-Nitropyrazole|1-Nitro-1H-pyrazole|N-Nitropyrazole|1-Nitro-1H-pyrazole #

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1H-Pyrazole, 1-nitro- | 1-Nitropyrazole | 1-Nitro-1H-pyrazole | N-Nitropyrazole | 1-Nitro-1H-pyrazole #

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504757293

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757293

Canonical Smiles

C1=CN(N=C1)[N+](=O)[O-]

IUPAC Name

1-nitropyrazole

InChIKey

TYNVOQYGXDUHRX-UHFFFAOYSA-N

INCHI

1S/C3H3N3O2/c7-6(8)5-3-1-2-4-5/h1-3H

Isomeric SMILES

C1=CN(N=C1)[N+](=O)[O-]

WGK Germany

3

Molecular Weight

113.07

Reaxy-Rn

111934

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=111934&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: Pyrazoles
• Alternative Parents: Heteroaromatic compounds Organic nitro compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Pyrazole - Organic nitro compound - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - 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

• Melt Point(°C): 92-94°C
• Molecular Weight: 113.080 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 113.023 Da
• Monoisotopic Mass: 113.023 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 99.200
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 7119-95-1, the molecular formula is C3H3N3O2, and the molecular weight is 113.07 g/mol. InChIKey TYNVOQYGXDUHRX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.