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MFCD00153635 molecular structure
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1-[5-methyl-4-nitro-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one

ChemBase ID: 93043
Molecular Formular: C7H6F3N3O3
Molecular Mass: 237.1360496
Monoisotopic Mass: 237.03612573
SMILES and InChIs

SMILES:
n1(nc(c(c1C)[N+](=O)[O-])C(F)(F)F)C(=O)C
Canonical SMILES:
[O-][N+](=O)c1c(C)n(nc1C(F)(F)F)C(=O)C
InChI:
InChI=1S/C7H6F3N3O3/c1-3-5(13(15)16)6(7(8,9)10)11-12(3)4(2)14/h1-2H3
InChIKey:
NXQGVQIRJFHWRT-UHFFFAOYSA-N

Cite this record

CBID:93043 http://www.chembase.cn/molecule-93043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-methyl-4-nitro-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one
IUPAC Traditional name
1-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
Synonyms
1-Acetyl-5-methyl-4-nitro-3-(trifluoromethyl)-1H-pyrazole
MDL Number
MFCD00153635
PubChem SID
162079741
PubChem CID
2735858

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC0050 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735858 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.903658  H Acceptors
H Donor LogD (pH = 5.5) 1.0004833 
LogD (pH = 7.4) 1.0004833  Log P 1.0004833 
Molar Refractivity 47.0918 cm3 Polarizability 16.28595 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

INTERNET

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