((3-Methyl-5-oxo(2-pyrazolin-4-YL))phenylmethyl)methane-1,1-dicarbonitrile , CAS No.89607-48-7

CAS: 89607-48-7 Cat. No.: M1261364 Molecular Weight: 252.28 PubChem CID: 2840303

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NNC(=O)C1C(C2=CC=CC=C2)C(C#N)C#N
• IUPAC Name: 2-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile
• InChIKey: JDZACHPJOAXWPT-UHFFFAOYSA-N
• INCHI: 1S/C14H12N4O/c1-9-12(14(19)18-17-9)13(11(7-15)8-16)10-5-3-2-4-6-10/h2-6,11-13H,1H3,(H,18,19)
• Isomeric SMILES: CC1=NNC(=O)C1C(C2=CC=CC=C2)C(C#N)C#N
• PubChem CID: 2840303
• Molecular Weight: 252.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolines
      • Subclass Pyrazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolines
• Subclass: Pyrazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolones
• Alternative Parents: Benzene and substituted derivatives Nitriles Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Carboxylic acid derivative - Carbonitrile - Nitrile - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolones. These are compounds containing a pyrazole ring which bears a ketone.
• 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: 252.270 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 252.101 Da
• Monoisotopic Mass: 252.101 Da
• Topological Polar Surface Area: 89.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 470.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1