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MFCD04117795 molecular structure
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1-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethan-1-one

ChemBase ID: 40888
Molecular Formular: C7H6ClF3N2O
Molecular Mass: 226.5835496
Monoisotopic Mass: 226.01207516
SMILES and InChIs

SMILES:
c1(c(c(n(n1)C)Cl)C(=O)C)C(F)(F)F
Canonical SMILES:
CC(=O)c1c(Cl)n(nc1C(F)(F)F)C
InChI:
InChI=1S/C7H6ClF3N2O/c1-3(14)4-5(7(9,10)11)12-13(2)6(4)8/h1-2H3
InChIKey:
BPSZCXREHPDTAJ-UHFFFAOYSA-N

Cite this record

CBID:40888 http://www.chembase.cn/molecule-40888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethan-1-one
IUPAC Traditional name
1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
Synonyms
1-[5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethan-1-one
4-Acetyl-5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole
1-[5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-ethanone
MDL Number
MFCD04117795
PubChem SID
162045651
PubChem CID
2783021

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783021 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.199322  H Acceptors
H Donor LogD (pH = 5.5) 1.5415075 
LogD (pH = 7.4) 1.5415075  Log P 1.5415075 
Molar Refractivity 55.7718 cm3 Polarizability 16.140285 Å3
Polar Surface Area 34.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil 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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