tert-Butyl 3-(trifluoromethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate - ≥97% , CAS No.1022931-73-2

CAS: 1022931-73-2 Cat. No.: T626559 Molecular Weight: 291.27 EC Number: 691-440-8 PubChem CID: 56773879

GRADE & PURITY ≥97%

Synonyms

5H-Pyrazolo[4,3-c]pyridine-5-carboxylic acid, 1,4,6,7-tetrahydro-3-(trifluoromethyl)-, 1,1-dimethylethyl ester | 3-Trifluoromethyl-2,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridine-5-carboxylic acid tert-butyl ester | J-524509 | tert-butyl 3-(trifluoromethyl)-6,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5H-Pyrazolo[4, 3-c]pyridine-5-carboxylic acid, 1, 4, 6, 7-tetrahydro-3-(trifluoromethyl)-, 1, 1-dimethylethyl ester | 3-Trifluoromethyl-2, 4, 6, 7-tetrahydro-pyrazolo[4, 3-c]pyridine-5-carboxylic acid tert-butyl ester | J-524509 | tert-butyl 3-(trifluoromethyl)-6,

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2=C(C1)C(=NN2)C(F)(F)F
• IUPAC Name: tert-butyl 3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
• InChIKey: MQTQWJKOXQOZDC-UHFFFAOYSA-N
• INCHI: 1S/C12H16F3N3O2/c1-11(2,3)20-10(19)18-5-4-8-7(6-18)9(17-16-8)12(13,14)15/h4-6H2,1-3H3,(H,16,17)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2=C(C1)C(=NN2)C(F)(F)F
• Alternate CAS: 1022931-73-2
• PubChem CID: 56773879
• Molecular Weight: 291.27

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: Pyrazoles
• Alternative Parents: Heteroaromatic compounds Carbamate esters Tertiary amines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazole - Carbamic acid ester - Heteroaromatic compound - Tertiary amine - Azacycle - Hydrocarbon derivative - Amine - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
• 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

• Melt Point(°C): 170-172°
• Molecular Weight: 291.270 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 291.119 Da
• Monoisotopic Mass: 291.119 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 381.000
• 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