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4-(3,5-Dimethyl-1h-pyrazol-1-yl)benzoic acid - 98%, high purity , CAS No.81282-82-8

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4-(3,5-Dimethyl-1h-pyrazol-1-yl)benzoic acid - 98%, high purity , CAS No.81282-82-8

COA

Grade & Purity:

≥98%

Cas Number: 81282-82-8
Molecular Weight: 216.2
PubChem CID: 693206

In stock

Item Number

D186729

Grouped product items
SKU	Size	Availability	Price	Qty
D186729-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$175.90
D186729-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$731.90

Basic Description

Synonyms	4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid \| 81282-82-8 \| 4-(3,5-dimethylpyrazol-1-yl)benzoic acid \| 4-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acid \| MFCD03011525 \| Enamine_004968 \| MLS000553500 \| SCHEMBL600209 \| CHEMBL1880889 \| DTXSID40351200 \| LXNGKWBJIIXNBD-UHFFFAOYSA-N \| HMS
Specifications & Purity	≥98%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Pyrazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Pyrazoles
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyrazoles
Alternative Parents	Benzoic acids Benzoyl derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylpyrazole - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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
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. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	4-(3,5-dimethylpyrazol-1-yl)benzoic acid
INCHI	InChI=1S/C12H12N2O2/c1-8-7-9(2)14(13-8)11-5-3-10(4-6-11)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKey	LXNGKWBJIIXNBD-UHFFFAOYSA-N
Smiles	CC1=CC(=NN1C2=CC=C(C=C2)C(=O)O)C
Isomeric SMILES	CC1=CC(=NN1C2=CC=C(C=C2)C(=O)O)C
Molecular Weight	216.2
Reaxy-Rn	13685
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13685&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	216.240 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	216.09 Da
Monoisotopic Mass	216.09 Da
Topological Polar Surface Area	55.100 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	262.000
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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