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474711-98-3 molecular structure
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[3-(4-fluorophenyl)-1H-pyrazol-4-yl]boronic acid

ChemBase ID: 802251
Molecular Formular: C9H8BFN2O2
Molecular Mass: 205.9814232
Monoisotopic Mass: 206.06628613
SMILES and InChIs

SMILES:
B(O)(O)c1c(n[nH]c1)c1ccc(cc1)F
Canonical SMILES:
OB(c1c[nH]nc1c1ccc(cc1)F)O
InChI:
InChI=1S/C9H8BFN2O2/c11-7-3-1-6(2-4-7)9-8(10(14)15)5-12-13-9/h1-5,14-15H,(H,12,13)
InChIKey:
DVMQNEURNCSETM-UHFFFAOYSA-N

Cite this record

CBID:802251 http://www.chembase.cn/molecule-802251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(4-fluorophenyl)-1H-pyrazol-4-yl]boronic acid
IUPAC Traditional name
3-(4-fluorophenyl)-1H-pyrazol-4-ylboronic acid
Synonyms
3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YLBORONIC ACID
CAS Number
474711-98-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18680 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18680 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.06139  H Acceptors
H Donor LogD (pH = 5.5) 2.1889641 
LogD (pH = 7.4) 2.1049068  Log P 2.1902 
Molar Refractivity 49.2715 cm3 Polarizability 20.953941 Å3
Polar Surface Area 69.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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