tert-butyl 3-(3-amino-1H-pyrazol-5-yl)azetidine-1-carboxylate - ≥95% , CAS No.1346674-11-0

CAS: 1346674-11-0 Cat. No.: T1017716 Molecular Weight: 238.29 PubChem CID: 58043975

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC(C1)C2=CC(=NN2)N
• IUPAC Name: tert-butyl 3-(3-amino-1H-pyrazol-5-yl)azetidine-1-carboxylate
• InChIKey: HUWAVFVZXBJKPT-UHFFFAOYSA-N
• INCHI: 1S/C11H18N4O2/c1-11(2,3)17-10(16)15-5-7(6-15)8-4-9(12)14-13-8/h4,7H,5-6H2,1-3H3,(H3,12,13,14)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC(C1)C2=CC(=NN2)N
• PubChem CID: 58043975
• Molecular Weight: 238.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azetidines
      • Subclass Azetidinecarboxylic acids or derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azetidines
• Subclass: Azetidinecarboxylic acids or derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Azetidinecarboxylic acids
• Alternative Parents: Imidolactams Pyrazoles Heteroaromatic compounds Carbamate esters Tertiary amines Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Azetidinecarboxylic acid - Imidolactam - Azole - Pyrazole - Carbamic acid ester - Heteroaromatic compound - Tertiary amine - Azacycle - Hydrocarbon derivative - Amine - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azetidinecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an azetidine ring.
• 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: 238.290 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 238.143 Da
• Monoisotopic Mass: 238.143 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 296.000
• 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