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ETHYL 1-(4-BROMOPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE , CAS No.187998-45-4
Basic Description
Synonyms
ethyl 1-(4-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylate | 187998-45-4 | ethyl 1-(4-bromophenyl)-5-methylpyrazole-4-carboxylate | 1H-Pyrazole-4-carboxylic acid, 1-(4-bromophenyl)-5-methyl-, ethyl ester | 1-(4-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
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
Phenylpyrazoles
Alternative Parents
Pyrazole carboxylic acids and derivatives Bromobenzenes Aryl bromides Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpyrazole - Pyrazole-4-carboxylic acid or derivatives - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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 1-(4-bromophenyl)-5-methylpyrazole-4-carboxylate
INCHI
InChI=1S/C13H13BrN2O2/c1-3-18-13(17)12-8-15-16(9(12)2)11-6-4-10(14)5-7-11/h4-8H,3H2,1-2H3
InChIKey
LMHJVIOBYOFILY-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)Br)C
Isomeric SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)Br)C
Molecular Weight
309.165
Reaxy-Rn
15712675
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15712675&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
309.160 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
308.016 Da
Monoisotopic Mass
308.016 Da
Topological Polar Surface Area
44.100 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
293.000
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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