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CL-417513 - ≥98%, high purity , CAS No.313986-65-1

COA

Grade & Purity:

≥98%

Cas Number: 313986-65-1
Molecular Weight: 479.45
PubChem CID: 1100830

In stock

Item Number

C416708

Grouped product items
SKU	Size	Availability	Price
C416708-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$134.90
C416708-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$334.90
C416708-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,001.90
C416708-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,334.90

View related series

Amino Acid/Protein Metabolism (1836) Class A GPCR (4138)

Basic Description

Synonyms	2-[(4-Benzoyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine
Specifications & Purity	≥98%
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	inhibitors of the PAR-2 signaling pathway; 11β-HSD1 inhibitor; PAR inhibitor.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazines
    - Subclass Pyrimidines and pyrimidine derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazines
Subclass	Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyrimidines
Alternative Parents	Pyrazolo[1,5-a]pyrimidines Benzamides 2-heteroaryl carboxamides Pyrazole-5-carboxamides Benzoyl derivatives Piperazines Heteroaromatic compounds Tertiary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds Alkyl fluorides Organooxygen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	4-phenylpyrimidine - 5-phenylpyrimidine - Pyrazolopyrimidine - Benzoic acid or derivatives - Pyrazolo[1,5-a]pyrimidine - Benzamide - Pyrazole-5-carboxamide - Benzoyl - 2-heteroaryl carboxamide - 1,4-diazinane - Benzenoid - Piperazine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Azole - Pyrazole - Carboxamide group - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
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

Product Properties

ALogP	4.144
hba_count	4
Rotatable Bond	4

Associated Targets(Human)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

HEK293 (82097 Activities)

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

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

Discover Target: MBNL1

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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	phenyl-[4-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
INCHI	InChI=1S/C25H20F3N5O2/c26-25(27,28)21-15-19(17-7-3-1-4-8-17)29-22-16-20(30-33(21)22)24(35)32-13-11-31(12-14-32)23(34)18-9-5-2-6-10-18/h1-10,15-16H,11-14H2
InChIKey	ZUPGHKKHKOINAJ-UHFFFAOYSA-N
Smiles	C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C3=NN4C(=CC(=NC4=C3)C5=CC=CC=C5)C(F)(F)F
Isomeric SMILES	C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C3=NN4C(=CC(=NC4=C3)C5=CC=CC=C5)C(F)(F)F
Molecular Weight	479.45
Reaxy-Rn	28363985
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28363985&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

DMSO(mM) Max Solubility	10
Molecular Weight	479.500 g/mol
XLogP3	3.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	479.157 Da
Monoisotopic Mass	479.157 Da
Topological Polar Surface Area	70.800 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	761.000
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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