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223499-30-7 molecular structure
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N-{4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

ChemBase ID: 155783
Molecular Formular: C15H9F6N5OS
Molecular Mass: 421.3202792
Monoisotopic Mass: 421.04320025
SMILES and InChIs

SMILES:
Cc1c(snn1)C(=O)Nc1ccc(cc1)n1c(cc(n1)C(F)(F)F)C(F)(F)F
Canonical SMILES:
O=C(c1snnc1C)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C15H9F6N5OS/c1-7-12(28-25-23-7)13(27)22-8-2-4-9(5-3-8)26-11(15(19,20)21)6-10(24-26)14(16,17)18/h2-6H,1H3,(H,22,27)
InChIKey:
XPRZIORDEVHURQ-UHFFFAOYSA-N

Cite this record

CBID:155783 http://www.chembase.cn/molecule-155783.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
IUPAC Traditional name
N-{4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
Synonyms
4-methyl-4′-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-1,2,3-thiadiazole-5-carboxanilide
YM-58483
CAS Number
223499-30-7
MDL Number
MFCD00220976
PubChem SID
162249921
PubChem CID
2455

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
Y4895 external link Add to cart Please log in.
Data Source Data ID
PubChem 2455 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.221489  H Acceptors
H Donor LogD (pH = 5.5) 4.065037 
LogD (pH = 7.4) 4.0644226  Log P 4.065045 
Molar Refractivity 90.0797 cm3 Polarizability 31.5034 Å3
Polar Surface Area 72.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >10 mg/mL expand Show data source
Apperance
white solid expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C15H9F6N5OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - Y4895 external link
Biochem/physiol Actions
YM-58483 is a selective Ca++ release-activated Ca++ (CRAC) [a.k.a. store-operated Ca++ (SOC) channels] that mediate Ca++ influx in T cells and other inflammatory cells. CRAC channel inhibitors have potential clinical applications in autoimmune disease, transplant rejection, allergic airway inflammation and bronchial asthma. YM-58483 is also promoted as a tool for CRAC studies; may be used as a gold standard.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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