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methyl pyrazolo[1,5-a]pyrimidine-2-carboxylate - 97%, high purity , CAS No.331647-95-1
Basic Description
Synonyms
SCHEMBL4250069 | CS-0054858 | STK349652 | AS-50405 | AKOS000310290 | P10121 | BBL039974 | PB24653 | MFCD00297333 | DTXSID90598880 | EN300-152991 | methyl pyrazolo[1,5-a]pyrimidine-2-carboxylate | methylpyrazolo[1,5-a]pyrimidine-2-carboxylate | SY086902
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrazolopyrimidines
Subclass
Pyrazolo[1,5-a]pyrimidines
Intermediate Tree Nodes
Not available
Direct Parent
Pyrazolo[1,5-a]pyrimidines
Alternative Parents
Pyrazole carboxylic acids and derivatives Pyrimidines and pyrimidine derivatives Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyrazolo[1,5-a]pyrimidine - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Pyrimidine - Azole - Heteroaromatic compound - Methyl ester - Pyrazole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine 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.
Names and Identifiers
IUPAC Name
methyl pyrazolo[1,5-a]pyrimidine-2-carboxylate
INCHI
InChI=1S/C8H7N3O2/c1-13-8(12)6-5-7-9-3-2-4-11(7)10-6/h2-5H,1H3
InChIKey
QNHIYHPRBVBSBQ-UHFFFAOYSA-N
Smiles
COC(=O)C1=NN2C=CC=NC2=C1
Isomeric SMILES
COC(=O)C1=NN2C=CC=NC2=C1
Alternate CAS
331647-95-1
PubChem CID
19577274
Molecular Weight
177.16
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
177.160 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
177.054 Da
Monoisotopic Mass
177.054 Da
Topological Polar Surface Area
56.500 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
210.000
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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