4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid hydrazide - ≥97% , CAS No.400878-08-2

CAS: 400878-08-2 Cat. No.: B1060357 Molecular Weight: 219.05 PubChem CID: 605116

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C=C(C(=N1)C(=O)NN)Br
• IUPAC Name: 4-bromo-1-methylpyrazole-3-carbohydrazide
• InChIKey: JINYGSMERXPQMD-UHFFFAOYSA-N
• INCHI: 1S/C5H7BrN4O/c1-10-2-3(6)4(9-10)5(11)8-7/h2H,7H2,1H3,(H,8,11)
• Isomeric SMILES: CN1C=C(C(=N1)C(=O)NN)Br
• PubChem CID: 605116
• Molecular Weight: 219.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles
        • Level5 Pyrazole carboxylic acids and derivatives
          • Level6 Pyrazole-5-carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Pyrazole carboxylic acids and derivatives
• Direct Parent: Pyrazole-5-carboxamides
• Alternative Parents: Aryl bromides Vinylogous halides Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-5-carboxamide - Aryl bromide - Aryl halide - Vinylogous halide - Heteroaromatic compound - Carboxylic acid hydrazide - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazole-5-carboxamides. These are compounds containing a pyrazole ring that carries a carboxamide group at the 4-position.
• 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: 219.040 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 217.98 Da
• Monoisotopic Mass: 217.98 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 165.000
• 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