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637318-19-5 molecular structure
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[1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl acetate

ChemBase ID: 806562
Molecular Formular: C14H13F3N2O3
Molecular Mass: 314.2598296
Monoisotopic Mass: 314.08782695
SMILES and InChIs

SMILES:
O(C(=O)C)Cc1n(nc(c1)C(F)(F)F)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)n1nc(cc1COC(=O)C)C(F)(F)F
InChI:
InChI=1S/C14H13F3N2O3/c1-9(20)22-8-11-7-13(14(15,16)17)18-19(11)10-3-5-12(21-2)6-4-10/h3-7H,8H2,1-2H3
InChIKey:
OCBXEFXIHRFOOL-UHFFFAOYSA-N

Cite this record

CBID:806562 http://www.chembase.cn/molecule-806562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl acetate
IUPAC Traditional name
[2-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl acetate
Synonyms
(1-(4-METHOXYPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-5-YL)METHYL ACETATE
CAS Number
637318-19-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24282 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7588682  LogD (pH = 7.4) 2.7588687 
Log P 2.7588687  Molar Refractivity 72.3295 cm3
Polarizability 27.394312 Å3 Polar Surface Area 53.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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