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1-(4-BROMOPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID , CAS No.187998-44-3
Basic Description
Synonyms
1-(4-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid | 187998-44-3 | 1-(4-bromophenyl)-5-methylpyrazole-4-carboxylic acid | MFCD04122758 | 1-(4-Bromo-phenyl)-5-methyl-1H-pyrazole-4-carboxylic acid | SCHEMBL2397695 | DTXSID10377775 | XHUOEOFQYJPQOZ-UHFFFAOYSA-N | 1H-P
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 Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen 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 derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organobromide - Organonitrogen compound - Organooxygen compound - Organopnictogen 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
1-(4-bromophenyl)-5-methylpyrazole-4-carboxylic acid
INCHI
InChI=1S/C11H9BrN2O2/c1-7-10(11(15)16)6-13-14(7)9-4-2-8(12)3-5-9/h2-6H,1H3,(H,15,16)
InChIKey
XHUOEOFQYJPQOZ-UHFFFAOYSA-N
Smiles
CC1=C(C=NN1C2=CC=C(C=C2)Br)C(=O)O
Isomeric SMILES
CC1=C(C=NN1C2=CC=C(C=C2)Br)C(=O)O
Molecular Weight
281.111
Reaxy-Rn
7994291
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7994291&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
281.100 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
279.985 Da
Monoisotopic Mass
279.985 Da
Topological Polar Surface Area
55.100 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
267.000
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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