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MFCD00153633 molecular structure
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1-[5-(heptafluoropropyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one

ChemBase ID: 93067
Molecular Formular: C9H4F10N2O
Molecular Mass: 346.124892
Monoisotopic Mass: 346.01639496
SMILES and InChIs

SMILES:
n1(C(=O)C)c(cc(n1)C(F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
Canonical SMILES:
CC(=O)n1nc(cc1C(C(C(F)(F)F)(F)F)(F)F)C(F)(F)F
InChI:
InChI=1S/C9H4F10N2O/c1-3(22)21-5(2-4(20-21)7(12,13)14)6(10,11)8(15,16)9(17,18)19/h2H,1H3
InChIKey:
QKHAUEMBHMCVLI-UHFFFAOYSA-N

Cite this record

CBID:93067 http://www.chembase.cn/molecule-93067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-(heptafluoropropyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one
IUPAC Traditional name
1-[5-(heptafluoropropyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone
Synonyms
1-Acetyl-5-(heptafluoropropyl)-3-(trifluoromethyl)-1H-pyrazole
MDL Number
MFCD00153633
PubChem SID
162079765
PubChem CID
2735854

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 2735854 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.904783  H Acceptors
H Donor LogD (pH = 5.5) 3.0600727 
LogD (pH = 7.4) 3.0600727  Log P 3.0600727 
Molar Refractivity 49.8046 cm3 Polarizability 17.934134 Å3
Polar Surface Area 34.89 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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