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Methyl 5-cyclopropyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate - 96%, high purity , CAS No.1072944-47-8
Basic Description
Synonyms
DTXSID80674743 | A895630 | AKOS015840803 | METHYL 5-CYCLOPROPYL-1-(PYRIDIN-2-YL)-1H-PYRAZOLE-4-CARBOXYLATE | BS-25690 | XSB94447 | METHYL5-CYCLOPROPYL-1-(PYRIDIN-2-YL)-1H-PYRAZOLE-4-CARBOXYLATE | methyl 5-cyclopropyl-1-pyridin-2-ylpyrazole-4-carboxylate |
Specifications & Purity
≥96%
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 Vinylogous amides Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2-pyrazolylpyridine - Pyrazole-4-carboxylic acid or derivatives - Azole - Pyrazole - Methyl ester - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - 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 5-cyclopropyl-1-pyridin-2-ylpyrazole-4-carboxylate
INCHI
InChI=1S/C13H13N3O2/c1-18-13(17)10-8-15-16(12(10)9-5-6-9)11-4-2-3-7-14-11/h2-4,7-9H,5-6H2,1H3
InChIKey
KJDDTEUYLRYFRF-UHFFFAOYSA-N
Smiles
COC(=O)C1=C(N(N=C1)C2=CC=CC=N2)C3CC3
Isomeric SMILES
COC(=O)C1=C(N(N=C1)C2=CC=CC=N2)C3CC3
PubChem CID
46739111
Molecular Weight
243.3
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
243.260 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
243.101 Da
Monoisotopic Mass
243.101 Da
Topological Polar Surface Area
57.000 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
319.000
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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