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ethyl 5-cyclopropyl-1H-pyrazole-3-carboxylate - 97%, high purity , CAS No.133261-06-0
Discover ethyl 5-cyclopropyl-1H-pyrazole-3-carboxylate by Aladdin Scientific in 97% for only $1,752.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
ethyl 5-cyclopropyl-1H-pyrazole-3-carboxylate | 133261-06-0 | ethyl 3-cyclopropyl-1H-pyrazole-5-carboxylate | 5-Cyclopropyl-1H-pyrazole-3-carboxylic acid ethyl ester | 1H-Pyrazole-3-carboxylic acid, 5-cyclopropyl-, ethyl ester | 5-cyclopropyl-2H-pyrazole-3-carboxyl
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Pyrazoles
Intermediate Tree Nodes
Not available
Direct Parent
Pyrazole carboxylic acids and derivatives
Alternative Parents
Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group.
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
ethyl 5-cyclopropyl-1H-pyrazole-3-carboxylate
INCHI
InChI=1S/C9H12N2O2/c1-2-13-9(12)8-5-7(10-11-8)6-3-4-6/h5-6H,2-4H2,1H3,(H,10,11)
InChIKey
KGGGSOGFJKVURE-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=NNC(=C1)C2CC2
Isomeric SMILES
CCOC(=O)C1=NNC(=C1)C2CC2
Molecular Weight
180.207
Reaxy-Rn
11291254
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11291254&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
180.200 g/mol
XLogP3
1.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
180.09 Da
Monoisotopic Mass
180.09 Da
Topological Polar Surface Area
55.000 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
204.000
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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