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109925-28-2 molecular structure
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1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbaldehyde

ChemBase ID: 39976
Molecular Formular: C13H11F3N2O2
Molecular Mass: 284.2338496
Monoisotopic Mass: 284.07726226
SMILES and InChIs

SMILES:
c1(c(c(nn1C)C)C=O)Oc1cc(ccc1)C(F)(F)F
Canonical SMILES:
O=Cc1c(C)nn(c1Oc1cccc(c1)C(F)(F)F)C
InChI:
InChI=1S/C13H11F3N2O2/c1-8-11(7-19)12(18(2)17-8)20-10-5-3-4-9(6-10)13(14,15)16/h3-7H,1-2H3
InChIKey:
DYGWMDGJMIQAFE-UHFFFAOYSA-N

Cite this record

CBID:39976 http://www.chembase.cn/molecule-39976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbaldehyde
Synonyms
1,3-Dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbaldehyde
1,3-Dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxaldehyde
CAS Number
109925-28-2
MDL Number
MFCD00215392
PubChem SID
161003283
PubChem CID
2782966

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782966 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7122135  LogD (pH = 7.4) 2.7124026 
Log P 2.712405  Molar Refractivity 77.6047 cm3
Polarizability 24.10949 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
84 - 86 °C expand Show data source
84-86°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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