1-((5-Phenyl-2H-tetrazol-2-yl)methyl)-1H-pyrazole-3-carboxylic acid , CAS No.1005646-64-9

CAS: 1005646-64-9 Cat. No.: P1322493 Peso molecular: 270.252 PubChem CID: 671240

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=NN(N=N2)CN3C=CC(=N3)C(=O)O
• IUPAC Name: 1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxylic acid
• InChIKey: UGXKJUFRIUUVII-UHFFFAOYSA-N
• INCHI: 1S/C12H10N6O2/c19-12(20)10-6-7-17(14-10)8-18-15-11(13-16-18)9-4-2-1-3-5-9/h1-7H,8H2,(H,19,20)
• Isómeros SMILES: C1=CC=C(C=C1)C2=NN(N=N2)CN3C=CC(=N3)C(=O)O
• PubChem CID: 671240
• Peso molecular: 270.252

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Pyrazole carboxylic acids and derivatives Benzene and substituted derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Pyrazole - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 270.250 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 270.087 Da
• Monoisotopic Mass: 270.087 Da
• Topological Polar Surface Area: 98.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 349.000
• 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