Methyl 3-Amino-1H-Thieno[3，2-C]Pyrazole-5-Carboxylate - ≥97% , CAS No.648411-35-2

CAS: 648411-35-2 Cat. No.: M732128 PubChem CID: 44558323

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC2=C(S1)C(=NN2)N
• IUPAC Name: methyl 3-amino-1H-thieno[3,2-c]pyrazole-5-carboxylate
• InChIKey: BZTKCTZKSHFJDY-UHFFFAOYSA-N
• INCHI: 1S/C7H7N3O2S/c1-12-7(11)4-2-3-5(13-4)6(8)10-9-3/h2H,1H3,(H3,8,9,10)
• Isomeric SMILES: COC(=O)C1=CC2=C(S1)C(=NN2)N
• Alternate CAS: 648411-35-2
• PubChem CID: 44558323

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids and derivatives
• Alternative Parents: 2,3,5-trisubstituted thiophenes Imidolactams Pyrazoles Methyl esters Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Imidolactam - Azole - Pyrazole - Methyl ester - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
• 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: 197.220 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 197.026 Da
• Monoisotopic Mass: 197.026 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 226.000
• 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