-
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
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
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
14.121767
|
H Acceptors
|
2
|
H Donor
|
1
|
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
|
6
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
|
Irritant
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent