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204384-26-9 molecular structure
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4-(4-fluorophenyl)-1H-pyrazole

ChemBase ID: 54159
Molecular Formular: C9H7FN2
Molecular Mass: 162.1636832
Monoisotopic Mass: 162.05932645
SMILES and InChIs

SMILES:
c1(c2ccc(cc2)F)cn[nH]c1
Canonical SMILES:
Fc1ccc(cc1)c1c[nH]nc1
InChI:
InChI=1S/C9H7FN2/c10-9-3-1-7(2-4-9)8-5-11-12-6-8/h1-6H,(H,11,12)
InChIKey:
ODQIVMKWVSKSKF-UHFFFAOYSA-N

Cite this record

CBID:54159 http://www.chembase.cn/molecule-54159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-fluorophenyl)-1H-pyrazole
IUPAC Traditional name
4-(4-fluorophenyl)-1H-pyrazole
Synonyms
4-(4-Fluoro-phenyl)-1H-pyrazole
CAS Number
204384-26-9
MDL Number
MFCD12131135
PubChem SID
162058922
PubChem CID
15376482

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15376482 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.65854  H Acceptors
H Donor LogD (pH = 5.5) 2.0672736 
LogD (pH = 7.4) 2.067356  Log P 2.067357 
Molar Refractivity 45.098 cm3 Polarizability 17.7302 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95%+ expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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