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MFCD03001207 molecular structure
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[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol

ChemBase ID: 40558
Molecular Formular: C13H13F3N2O2
Molecular Mass: 286.2497296
Monoisotopic Mass: 286.09291233
SMILES and InChIs

SMILES:
n1n(c(c(c1C(F)(F)F)CO)Oc1ccc(cc1)C)C
Canonical SMILES:
OCc1c(Oc2ccc(cc2)C)n(nc1C(F)(F)F)C
InChI:
InChI=1S/C13H13F3N2O2/c1-8-3-5-9(6-4-8)20-12-10(7-19)11(13(14,15)16)17-18(12)2/h3-6,19H,7H2,1-2H3
InChIKey:
NUYMWXXBSBICJO-UHFFFAOYSA-N

Cite this record

CBID:40558 http://www.chembase.cn/molecule-40558.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
IUPAC Traditional name
[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanol
Synonyms
[1-Methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
MDL Number
MFCD03001207
PubChem SID
162045321
PubChem CID
2783002

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.9096985  H Acceptors
H Donor LogD (pH = 5.5) 3.000454 
LogD (pH = 7.4) 3.0004544  Log P 3.0004544 
Molar Refractivity 77.9143 cm3 Polarizability 24.651728 Å3
Polar Surface Area 47.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
88 - 90 °C expand Show data source
88-90°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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