2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbohydrazide - ≥95% , CAS No.379254-48-5

CAS: 379254-48-5 Cat. No.: D1006060 Molecular Weight: 229.280 EC Number: 188-141-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)NN
• IUPAC Name: 2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
• InChIKey: JRXKLRZWUZJNHI-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O/c1-9-8-12(13(17)15-14)10(2)16(9)11-6-4-3-5-7-11/h3-8H,14H2,1-2H3,(H,15,17)
• Molecular Weight: 229.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Pyrrole carboxamides Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid hydrazide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN 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: 229.280 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 229.122 Da
• Monoisotopic Mass: 229.122 Da
• Topological Polar Surface Area: 60.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 276.000
• 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