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tert-butyl 7,7-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate - 97%, high purity
Basic Description
Synonyms
635712-88-8 | tert-Butyl 7,7-dimethyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate | tert-butyl 7,7-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate | TERT-BUTYL 7,7-DIMETHYL-6,7-DIHYDRO-2H-PYRAZOLO[4,3-C]PYRIDINE-5(4H)-CARBOXYLATE | tert
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
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 Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Heteroaromatic compound - Carbamic acid ester - Pyrazole - Tertiary amine - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - 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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
tert-butyl 7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,3-c]pyridine-5-carboxylate
INCHI
InChI=1S/C13H21N3O2/c1-12(2,3)18-11(17)16-7-9-6-14-15-10(9)13(4,5)8-16/h6H,7-8H2,1-5H3,(H,14,15)
InChIKey
KTJZXUZVDHAVAI-UHFFFAOYSA-N
Smiles
CC1(CN(CC2=C1NN=C2)C(=O)OC(C)(C)C)C
Isomeric SMILES
CC1(CN(CC2=C1NN=C2)C(=O)OC(C)(C)C)C
PubChem CID
37818370
Molecular Weight
251.33
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
251.320 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
251.163 Da
Monoisotopic Mass
251.163 Da
Topological Polar Surface Area
58.200 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
336.000
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
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