4-(3,4-Dimethoxy-phenyl)-5-ethyl-2H-pyrazol-3-ylamine , CAS No.593279-05-1

CAS: 593279-05-1 Cat. No.: D1029411 Molecular Weight: 247.298 PubChem CID: 820348

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC1=C(C(=NN1)N)C2=CC(=C(C=C2)OC)OC
• IUPAC Name: 4-(3,4-dimethoxyphenyl)-5-ethyl-1H-pyrazol-3-amine
• InChIKey: HEZPXMNYHMZUDL-UHFFFAOYSA-N
• INCHI: 1S/C13H17N3O2/c1-4-9-12(13(14)16-15-9)8-5-6-10(17-2)11(7-8)18-3/h5-7H,4H2,1-3H3,(H3,14,15,16)
• Isomeric SMILES: CCC1=C(C(=NN1)N)C2=CC(=C(C=C2)OC)OC
• PubChem CID: 820348
• Molecular Weight: 247.298

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: Phenylpyrazoles
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Imidolactam - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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: 247.290 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 247.132 Da
• Monoisotopic Mass: 247.132 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 265.000
• 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