-
4-chloro-5-methyl-3-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-1H-pyrazole
-
ChemBase ID:
100607
-
Molecular Formular:
C9H4ClF11N2O
-
Molecular Mass:
400.5762952
-
Monoisotopic Mass:
399.98365086
-
SMILES and InChIs
SMILES:
[nH]1c(c(Cl)c(n1)C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)C
Canonical SMILES:
Cc1[nH]nc(c1Cl)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
InChI:
InChI=1S/C9H4ClF11N2O/c1-2-3(10)4(23-22-2)5(11,7(14,15)16)24-9(20,21)6(12,13)8(17,18)19/h1H3,(H,22,23)
InChIKey:
FOISXKNFGKXPRG-UHFFFAOYSA-N
-
Cite this record
CBID:100607 http://www.chembase.cn/molecule-100607.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
4-chloro-5-methyl-3-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-1H-pyrazole
|
|
|
IUPAC Traditional name
|
4-chloro-3-methyl-5-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-2H-pyrazole
|
|
|
Synonyms
|
4-Chloro-5-methyl-3-[1-(heptafluoropropoxy)tetrafluoroethyl]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
|
13.225105
|
H Acceptors
|
2
|
H Donor
|
1
|
LogD (pH = 5.5)
|
5.4320483
|
LogD (pH = 7.4)
|
5.4320498
|
Log P
|
5.4320507
|
Molar Refractivity
|
56.7849 cm3
|
Polarizability
|
20.57565 Å3
|
Polar Surface Area
|
37.91 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
|
Irritant
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent