5-Amino-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile - ≥95% , CAS No.5346-53-2

CAS: 5346-53-2 Cat. No.: A696379 Molecular Weight: 152.16 EC Number: 611-002-1 PubChem CID: 219852

GRADE & PURITY ≥95%

Synonyms

5-Amino-4-cyano-1-(2-hydroxyethyl)-1H-pyrazole | 4-Cyano-1-(2-hydroxyethyl)-1H-pyrazol-5-amine

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

5-Amino-4-cyano-1-(2-hydroxyethyl)-1H-pyrazole | 4-Cyano-1-(2-hydroxyethyl)-1H-pyrazol-5-amine

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: C1=NN(C(=C1C#N)N)CCO
• IUPAC Name: 5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• InChIKey: FOZZJAVSCUBGPM-UHFFFAOYSA-N
• INCHI: 1S/C6H8N4O/c7-3-5-4-9-10(1-2-11)6(5)8/h4,11H,1-2,8H2
• Isomeric SMILES: C1=NN(C(=C1C#N)N)CCO
• PubChem CID: 219852
• Molecular Weight: 152.16

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 Alkanolamines Primary amines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole - Heteroaromatic compound - Alkanolamine - Carbonitrile - Nitrile - Azacycle - Organic nitrogen compound - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - 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

• Molecular Weight: 152.150 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 152.07 Da
• Monoisotopic Mass: 152.07 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 175.000
• 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