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MFCD00155931 molecular structure
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5-methyl-3-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-1H-pyrazole

ChemBase ID: 93047
Molecular Formular: C9H5F11N2O
Molecular Mass: 366.1312352
Monoisotopic Mass: 366.02262321
SMILES and InChIs

SMILES:
n1c(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)cc([nH]1)C
Canonical SMILES:
Cc1[nH]nc(c1)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
InChI:
InChI=1S/C9H5F11N2O/c1-3-2-4(22-21-3)5(10,7(13,14)15)23-9(19,20)6(11,12)8(16,17)18/h2H,1H3,(H,21,22)
InChIKey:
QNIZRURLNRWOKX-UHFFFAOYSA-N

Cite this record

CBID:93047 http://www.chembase.cn/molecule-93047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-3-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-1H-pyrazole
IUPAC Traditional name
3-methyl-5-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-2H-pyrazole
Synonyms
3-[Tetrafluoro-1-(heptafluoropropoxy)ethyl]-5-(methyl)pyrazole
MDL Number
MFCD00155931
PubChem SID
162079745
PubChem CID
2776676

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2776676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.121767  H Acceptors
H Donor LogD (pH = 5.5) 4.827989 
LogD (pH = 7.4) 4.828006  Log P 4.828006 
Molar Refractivity 51.9801 cm3 Polarizability 18.543245 Å3
Polar Surface Area 37.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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