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159885-63-9 molecular structure
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ethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

ChemBase ID: 42083
Molecular Formular: C16H11ClF3N3O2S
Molecular Mass: 401.7906496
Monoisotopic Mass: 401.02125995
SMILES and InChIs

SMILES:
c1(cnn(c2nc(cs2)c2ccc(cc2)Cl)c1C(F)(F)F)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnn(c1C(F)(F)F)c1scc(n1)c1ccc(cc1)Cl
InChI:
InChI=1S/C16H11ClF3N3O2S/c1-2-25-14(24)11-7-21-23(13(11)16(18,19)20)15-22-12(8-26-15)9-3-5-10(17)6-4-9/h3-8H,2H2,1H3
InChIKey:
JTYLQNYWSPXULI-UHFFFAOYSA-N

Cite this record

CBID:42083 http://www.chembase.cn/molecule-42083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
IUPAC Traditional name
ethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
Synonyms
Ethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
Ethyl 1-[4-(4-chlorophenyl)thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate 97%
CAS Number
159885-63-9
MDL Number
MFCD00665229
PubChem SID
162046846
PubChem CID
1484089

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1484089 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.1973567  LogD (pH = 7.4) 5.197362 
Log P 5.197362  Molar Refractivity 91.2955 cm3
Polarizability 34.83594 Å3 Polar Surface Area 57.01 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98 - 100 °C expand Show data source
98-100°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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