diethyl 2-({[1-(tert-butyl)-3-methyl-1H-pyrazol-5-yl]amino}methylene)malonate , CAS No.956543-98-9

CAS: 956543-98-9 Cat. No.: D973959 Molecular Weight: 323.39 PubChem CID: 2766161

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=CNC1=CC(=NN1C(C)(C)C)C)C(=O)OCC
• IUPAC Name: diethyl 2-[[(2-tert-butyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate
• InChIKey: IZPGJDNPLZWJCJ-UHFFFAOYSA-N
• INCHI: 1S/C16H25N3O4/c1-7-22-14(20)12(15(21)23-8-2)10-17-13-9-11(3)18-19(13)16(4,5)6/h9-10,17H,7-8H2,1-6H3
• Isomeric SMILES: CCOC(=O)C(=CNC1=CC(=NN1C(C)(C)C)C)C(=O)OCC
• PubChem CID: 2766161
• Molecular Weight: 323.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Secondary amines
          • Level6 Secondary alkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Secondary amines
• Direct Parent: Secondary alkylarylamines
• Alternative Parents: Dicarboxylic acids and derivatives Vinylogous amides Pyrazoles Heteroaromatic compounds Enoate esters Amino acids and derivatives Enamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Secondary aliphatic/aromatic amine - Dicarboxylic acid or derivatives - Azole - Pyrazole - Heteroaromatic compound - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Enamine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl).
• 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: 323.390 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 323.185 Da
• Monoisotopic Mass: 323.185 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 437.000
• 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