5-Amino-3-(cyanomethyl)-1-phenyl-1H-pyrazole-4-carbonitrile - ≥97% , CAS No.7152-40-1

CAS: 7152-40-1 Cat. No.: A694776 Molecular Weight: 223.23 EC Number: 230-496-6 PubChem CID: 81585

GRADE & PURITY ≥97%

Synonyms

5-AMINO-4-CYANO-3-CYANOMETHYL-1-PHENYLPYRAZOLE | 5-AMINO-4-CYANO-1-PHENYL-3-PYRAZOLEACETONITRILE | 5-AMINO-3-(CYANOMETHYL)-1-PHENYL-1H-PYRAZOLE-4-CARBONITRILE | 1-phenyl-3-cyanomethyl-4-cyano-5-aminopyrazole | 5-amino-3-cyanomethyl-1-phenyl-4-pyrazolecarb

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

5-AMINO-4-CYANO-3-CYANOMETHYL-1-PHENYLPYRAZOLE | 5-AMINO-4-CYANO-1-PHENYL-3-PYRAZOLEACETONITRILE | 5-AMINO-3-(CYANOMETHYL)-1-PHENYL-1H-PYRAZOLE-4-CARBONITRILE | 1-phenyl-3-cyanomethyl-4-cyano-5-aminopyrazole | 5-amino-3-cyanomethyl-1-phenyl-4-pyrazolecarb

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N2C(=C(C(=N2)CC#N)C#N)N
• IUPAC Name: 5-amino-3-(cyanomethyl)-1-phenylpyrazole-4-carbonitrile
• InChIKey: GUHSDYKJSKLWJF-UHFFFAOYSA-N
• INCHI: 1S/C12H9N5/c13-7-6-11-10(8-14)12(15)17(16-11)9-4-2-1-3-5-9/h1-5H,6,15H2
• Isomeric SMILES: C1=CC=C(C=C1)N2C(=C(C(=N2)CC#N)C#N)N
• PubChem CID: 81585
• Molecular Weight: 223.23

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: Benzene and substituted derivatives Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - 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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 223.230 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 223.086 Da
• Monoisotopic Mass: 223.086 Da
• Topological Polar Surface Area: 91.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 356.000
• 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