2-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-3-nitropyridine , CAS No.258518-68-2

CAS: 258518-68-2 Cat. No.: B1263182 Molecular Weight: 326.16 PubChem CID: 2740837

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=C(N=C1)N2C(=CC(=N2)C(F)(F)F)C(F)(F)F)[N+](=O)[O-]
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine
• InChIKey: ZMBHQPCGUVDGFE-UHFFFAOYSA-N
• INCHI: 1S/C10H4F6N4O2/c11-9(12,13)6-4-7(10(14,15)16)19(18-6)8-5(20(21)22)2-1-3-17-8/h1-4H
• Isomeric SMILES: C1=CC(=C(N=C1)N2C(=CC(=N2)C(F)(F)F)C(F)(F)F)[N+](=O)[O-]
• PubChem CID: 2740837
• Molecular Weight: 326.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyrazolylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolylpyridines
• Alternative Parents: Nitroaromatic compounds Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-pyrazolylpyridine - Nitroaromatic compound - Azole - Pyrazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organofluoride - Alkyl fluoride - Organohalogen compound - Alkyl halide - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
• 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: 326.150 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 1
• Exact Mass: 326.024 Da
• Monoisotopic Mass: 326.024 Da
• Topological Polar Surface Area: 76.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 423.000
• 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