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154471-65-5 molecular structure
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1-methyl-3-(trifluoromethyl)-1H-pyrazole

ChemBase ID: 95790
Molecular Formular: C5H5F3N2
Molecular Mass: 150.1018096
Monoisotopic Mass: 150.04048283
SMILES and InChIs

SMILES:
n1c(C(F)(F)F)ccn1C
Canonical SMILES:
FC(c1ccn(n1)C)(F)F
InChI:
InChI=1S/C5H5F3N2/c1-10-3-2-4(9-10)5(6,7)8/h2-3H,1H3
InChIKey:
MQSLINQSJFALSP-UHFFFAOYSA-N

Cite this record

CBID:95790 http://www.chembase.cn/molecule-95790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-3-(trifluoromethyl)-1H-pyrazole
IUPAC Traditional name
1-methyl-3-(trifluoromethyl)pyrazole
Synonyms
1-Methyl-3-(trifluoromethyl)-1H-pyrazole
CAS Number
154471-65-5
MDL Number
MFCD00179867
PubChem SID
162082439
PubChem CID
2780404

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2780404 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6648034  LogD (pH = 7.4) 1.6648047 
Log P 1.6648047  Molar Refractivity 40.5631 cm3
Polarizability 10.340336 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
82°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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