5-amino-1-benzyl-1H-pyrazole-4-carboxamide - ≥95% , CAS No.56156-22-0

CAS: 56156-22-0 Cat. No.: A1362613 Molecular Weight: 216.24 PubChem CID: 8024282

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN2C(=C(C=N2)C(=O)N)N
• IUPAC Name: 5-amino-1-benzylpyrazole-4-carboxamide
• InChIKey: PQTZUUPRPOFTPF-UHFFFAOYSA-N
• INCHI: 1S/C11H12N4O/c12-10-9(11(13)16)6-14-15(10)7-8-4-2-1-3-5-8/h1-6H,7,12H2,(H2,13,16)
• Isomeric SMILES: C1=CC=C(C=C1)CN2C(=C(C=N2)C(=O)N)N
• PubChem CID: 8024282
• Molecular Weight: 216.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles
        • Level5 Pyrazole carboxylic acids and derivatives
          • Level6 Pyrazole-4-carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Pyrazole carboxylic acids and derivatives
• Direct Parent: Pyrazole-4-carboxamides
• Alternative Parents: Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-4-carboxamide - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazole-4-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: 216.240 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 216.101 Da
• Monoisotopic Mass: 216.101 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 252.000
• 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