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1-Benzyl-3-(tert-butyl)-1h-pyrazole-5-carboxylic acid - 96%, high purity , CAS No.100957-85-5

COA

Grade & Purity:

≥96%

Cas Number: 100957-85-5
Molecular Weight: 258.3
PubChem CID: 2744515

In stock

Item Number

B178723

Grouped product items
SKU	Size	Availability	Price	Qty
B178723-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$465.90
B178723-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$10,471.90

View related series

Class A GPCR (4138) GPCR/G Protein (3172) Neuronal Signaling (3320) Neurotensin Receptor (19)

Basic Description

Synonyms	1-Benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid, AldrichCPR \| MFCD02090479 \| HMS566M01 \| 1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)- \| FT-0607393 \| SCHEMBL3069753 \| 1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid \| HY-
Specifications & Purity	≥96%
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	Pyrazole carboxylic acids and derivatives
Alternative Parents	Benzene and substituted 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	Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - 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
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

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	2-benzyl-5-tert-butylpyrazole-3-carboxylic acid
INCHI	InChI=1S/C15H18N2O2/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,18,19)
InChIKey	IJXYLILRNVOJNF-UHFFFAOYSA-N
Smiles	CC(C)(C)C1=NN(C(=C1)C(=O)O)CC2=CC=CC=C2
Isomeric SMILES	CC(C)(C)C1=NN(C(=C1)C(=O)O)CC2=CC=CC=C2
Molecular Weight	258.3
Reaxy-Rn	539455
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=539455&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	258.320 g/mol
XLogP3	3.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	258.137 Da
Monoisotopic Mass	258.137 Da
Topological Polar Surface Area	55.100 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	319.000
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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