MS-1404 , CAS No.68654-19-3

CAS: 68654-19-3 Cat. No.: M1300937 Molecular Weight: 233.05 PubChem CID: 4221181

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)N2N1C(=C(C2=O)Cl)C)Cl
• IUPAC Name: 2,6-dichloro-1,7-dimethylpyrazolo[1,2-a]pyrazole-3,5-dione
• InChIKey: KFPXZZNCTKCXSW-UHFFFAOYSA-N
• INCHI: 1S/C8H6Cl2N2O2/c1-3-5(9)7(13)12-8(14)6(10)4(2)11(3)12/h1-2H3
• Isomeric SMILES: CC1=C(C(=O)N2N1C(=C(C2=O)Cl)C)Cl
• PubChem CID: 4221181
• Molecular Weight: 233.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolopyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyrazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolopyrazoles
• Alternative Parents: Pyrazolones Aryl chlorides Vinylogous amides Pyrazoles Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolopyrazole - Aryl chloride - Aryl halide - Pyrazolinone - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolopyrazoles. These are polycyclic aromatic compounds containing to pyrazole rings fused to each other. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers.
• 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: 233.050 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 231.981 Da
• Monoisotopic Mass: 231.981 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 387.000
• 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