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MFCD00155843 molecular structure
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3-(heptafluoropropyl)-4-nitro-5-phenyl-1H-pyrazole

ChemBase ID: 100518
Molecular Formular: C12H6F7N3O2
Molecular Mass: 357.1837624
Monoisotopic Mass: 357.03482399
SMILES and InChIs

SMILES:
n1c(C(F)(F)C(C(F)(F)F)(F)F)c(c(c2ccccc2)[nH]1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1c([nH]nc1C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1
InChI:
InChI=1S/C12H6F7N3O2/c13-10(14,11(15,16)12(17,18)19)9-8(22(23)24)7(20-21-9)6-4-2-1-3-5-6/h1-5H,(H,20,21)
InChIKey:
JKCLYIWIZDCWRS-UHFFFAOYSA-N

Cite this record

CBID:100518 http://www.chembase.cn/molecule-100518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(heptafluoropropyl)-4-nitro-5-phenyl-1H-pyrazole
IUPAC Traditional name
3-(heptafluoropropyl)-4-nitro-5-phenyl-1H-pyrazole
Synonyms
3-(Heptafluoropropyl)-4-nitro-5-phenylpyrazole
MDL Number
MFCD00155843
PubChem SID
162086552
PubChem CID
2774947

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 2774947 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7564173  H Acceptors
H Donor LogD (pH = 5.5) 4.4472837 
LogD (pH = 7.4) 4.295871  Log P 4.4496245 
Molar Refractivity 67.0215 cm3 Polarizability 24.504765 Å3
Polar Surface Area 74.5 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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