3-Aminopyrazole-4-carbonitrile - ≥99% , CAS No.16617-46-2

CAS: 16617-46-2 Cat. No.: A102963 Molecular Weight: 108.1 Beilstein Registry Number: 2647 EC Number: 240-665-6

GRADE & PURITY ≥99%

Synonyms

Pyrazole-4-carbonitrile, 3-amino- | Z56896903 | 3-amino-pyrazole-4-carbonitrile | 3-Aminopyrazole-4-carbonitrile | 4-cyano-2H-pyrazol-3-ylamine | 3-Aminopyrazole-4-carbonitrile, 97% | BCP32228 | CYANOPYRAZOLAMINE [USP IMPURITY] | BBL012129 | Q-100199 | ZA

Storage

Protected from light,Room temperature,Desiccated,Cool

Shipped In

Normal

Overview

Intermediate for the pharmaceutical drug Zaleplon.

Specifications

Synonyms

Pyrazole-4-carbonitrile, 3-amino- | Z56896903 | 3-amino-pyrazole-4-carbonitrile | 3-Aminopyrazole-4-carbonitrile | 4-cyano-2H-pyrazol-3-ylamine | 3-Aminopyrazole-4-carbonitrile, 97% | BCP32228 | CYANOPYRAZOLAMINE [USP IMPURITY] | BBL012129 | Q-100199 | ZA

Specifications & Purity

≥99%

Storage

Protected from light, Room temperature, Desiccated, Cool

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488186327
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186327
• Canonical Smiles: C1=NNC(=C1C#N)N
• IUPAC Name: 5-amino-1H-pyrazole-4-carbonitrile
• InChIKey: FFNKBQRKZRMYCL-UHFFFAOYSA-N
• INCHI: 1S/C4H4N4/c5-1-3-2-7-8-4(3)6/h2H,(H3,6,7,8)
• Isomeric SMILES: C1=NNC(=C1C#N)N
• WGK Germany: 3
• Molecular Weight: 108.1
• Beilstein: 2647
• Reaxy-Rn: 606632
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606632&ln=

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: Pyrazoles
• Alternative Parents: Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Pyrazole - 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 pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
• 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

• Solubility: Soluble in Methanol
• Sensitivity: Light sensitive
• Melt Point(°C): 172-174°C
• Molecular Weight: 108.100 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 108.044 Da
• Monoisotopic Mass: 108.044 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 123.000
• 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