5-amino-1-(3，4-dichlorophenyl)-1H-pyrazole-4-carbonitrile - ≥95% , CAS No.58791-78-9

CAS: 58791-78-9 Cat. No.: A700591 Molecular Weight: 253.09 PubChem CID: 2763874

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1N2C(=C(C=N2)C#N)N)Cl)Cl
• IUPAC Name: 5-amino-1-(3,4-dichlorophenyl)pyrazole-4-carbonitrile
• InChIKey: LIBPJAAKKFAEAT-UHFFFAOYSA-N
• INCHI: 1S/C10H6Cl2N4/c11-8-2-1-7(3-9(8)12)16-10(14)6(4-13)5-15-16/h1-3,5H,14H2
• Isomeric SMILES: C1=CC(=C(C=C1N2C(=C(C=N2)C#N)N)Cl)Cl
• PubChem CID: 2763874
• Molecular Weight: 253.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Dichlorobenzenes Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Nitrile - Carbonitrile - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole 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

Chemical and Physical Properties

• Melt Point(°C): 197-170°
• Molecular Weight: 253.080 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 251.997 Da
• Monoisotopic Mass: 251.997 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 302.000
• 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