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MFCD00153638 molecular structure
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1-[4-nitro-5-phenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one

ChemBase ID: 93041
Molecular Formular: C12H8F3N3O3
Molecular Mass: 299.2054296
Monoisotopic Mass: 299.05177579
SMILES and InChIs

SMILES:
n1(C(=O)C)c(c(c(n1)C(F)(F)F)[N+](=O)[O-])c1ccccc1
Canonical SMILES:
[O-][N+](=O)c1c(c2ccccc2)n(nc1C(F)(F)F)C(=O)C
InChI:
InChI=1S/C12H8F3N3O3/c1-7(19)17-9(8-5-3-2-4-6-8)10(18(20)21)11(16-17)12(13,14)15/h2-6H,1H3
InChIKey:
LGPGEPINUGSEMR-UHFFFAOYSA-N

Cite this record

CBID:93041 http://www.chembase.cn/molecule-93041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-nitro-5-phenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one
IUPAC Traditional name
1-[4-nitro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
Synonyms
1-Acetyl-4-nitro-5-phenyl-3-(trifluoromethyl)pyrazole
MDL Number
MFCD00153638
PubChem SID
162079739
PubChem CID
2735860

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
PC0041 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735860 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.816061  H Acceptors
H Donor LogD (pH = 5.5) 2.3681483 
LogD (pH = 7.4) 2.3681483  Log P 2.3681483 
Molar Refractivity 66.9558 cm3 Polarizability 24.959307 Å3
Polar Surface Area 80.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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