5-[(4-Bromo-3-nitro-1H-pyrazol-1-yl)methyl]-2-furancarboxylic acid hydrazide , CAS No.512810-18-3

CAS: 512810-18-3 Cat. No.: B1324993 PubChem CID: 1231823

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=C(OC(=C1)C(=O)NN)CN2C=C(C(=N2)[N+](=O)[O-])Br
• IUPAC Name: 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbohydrazide
• InChIKey: UWUKFRMSCYSMJM-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrN5O4/c10-6-4-14(13-8(6)15(17)18)3-5-1-2-7(19-5)9(16)12-11/h1-2,4H,3,11H2,(H,12,16)
• Isomeric SMILES: C1=C(OC(=C1)C(=O)NN)CN2C=C(C(=N2)[N+](=O)[O-])Br
• Alternate CAS: 512810-18-3
• PubChem CID: 1231823

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furoic acid and derivatives
• Alternative Parents: Nitroaromatic compounds Aryl bromides Imidolactams Pyrazoles Heteroaromatic compounds Carboxylic acid hydrazides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Organic zwitterions Hydrocarbon derivatives Organobromides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid or derivatives - Nitroaromatic compound - Aryl bromide - Aryl halide - Imidolactam - Azole - Heteroaromatic compound - Pyrazole - Carboxylic acid hydrazide - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organonitrogen compound - Organobromide - Organic nitrogen compound - Organohalogen compound - Organooxygen compound - Organic oxygen compound - Organic zwitterion - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof.
• 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: 330.100 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 328.976 Da
• Monoisotopic Mass: 328.976 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 365.000
• 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