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MFCD01935988 molecular structure
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5-methoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile

ChemBase ID: 39740
Molecular Formular: C7H6F3N3O
Molecular Mass: 205.1372496
Monoisotopic Mass: 205.04629649
SMILES and InChIs

SMILES:
c1(c(c(n(n1)C)OC)C#N)C(F)(F)F
Canonical SMILES:
N#Cc1c(OC)n(nc1C(F)(F)F)C
InChI:
InChI=1S/C7H6F3N3O/c1-13-6(14-2)4(3-11)5(12-13)7(8,9)10/h1-2H3
InChIKey:
FGQVEXCRWSHQDT-UHFFFAOYSA-N

Cite this record

CBID:39740 http://www.chembase.cn/molecule-39740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
IUPAC Traditional name
5-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
Synonyms
5-Methoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
4-Cyano-5-methoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole
MDL Number
MFCD01935988
PubChem SID
161003047
PubChem CID
2775266

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775266 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4525205  LogD (pH = 7.4) 1.4525206 
Log P 1.4525206  Molar Refractivity 52.0012 cm3
Polarizability 14.768902 Å3 Polar Surface Area 50.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
36 - 37 °C expand Show data source
36-37°C 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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