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Methyl 1-(5-bromopyridin-2-yl)-5-tert-butylpyrazole-4-carboxylate - 98%, high purity , CAS No.1150164-28-5
Basic Description
Synonyms
1150164-28-5 | METHYL 1-(5-BROMOPYRIDIN-2-YL)-5-TERT-BUTYLPYRAZOLE-4-CARBOXYLATE | Methyl 1-(5-bromopyridin-2-yl)-5-(tert-butyl)-1H-pyrazole-4-carboxylate | C14H16BrN3O2 | DTXSID50674876 | AWB16428 | MFCD11855907 | AKOS015834705 | BS-19356 | CS-0451788 | A894032 | Methyl 1-(5-
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Pyrazolylpyridines
Intermediate Tree Nodes
Not available
Direct Parent
Pyrazolylpyridines
Alternative Parents
Pyrazole carboxylic acids and derivatives Aryl bromides Vinylogous amides Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2-pyrazolylpyridine - Pyrazole-4-carboxylic acid or derivatives - Aryl bromide - Aryl halide - Azole - Heteroaromatic compound - Pyrazole - Vinylogous amide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
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.
Names and Identifiers
IUPAC Name
methyl 1-(5-bromopyridin-2-yl)-5-tert-butylpyrazole-4-carboxylate
INCHI
InChI=1S/C14H16BrN3O2/c1-14(2,3)12-10(13(19)20-4)8-17-18(12)11-6-5-9(15)7-16-11/h5-8H,1-4H3
InChIKey
SIWZTEGEKNCSPV-UHFFFAOYSA-N
Smiles
CC(C)(C)C1=C(C=NN1C2=NC=C(C=C2)Br)C(=O)OC
Isomeric SMILES
CC(C)(C)C1=C(C=NN1C2=NC=C(C=C2)Br)C(=O)OC
PubChem CID
46739254
Molecular Weight
338.2
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
338.200 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
337.043 Da
Monoisotopic Mass
337.043 Da
Topological Polar Surface Area
57.000 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
359.000
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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