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859155-87-6 molecular structure
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3-(2-fluorophenyl)-1H-pyrazole-5-carboxylic acid

ChemBase ID: 30427
Molecular Formular: C10H7FN2O2
Molecular Mass: 206.1731832
Monoisotopic Mass: 206.04915569
SMILES and InChIs

SMILES:
c1(cc(n[nH]1)c1c(F)cccc1)C(=O)O
Canonical SMILES:
Fc1ccccc1c1n[nH]c(c1)C(=O)O
InChI:
InChI=1S/C10H7FN2O2/c11-7-4-2-1-3-6(7)8-5-9(10(14)15)13-12-8/h1-5H,(H,12,13)(H,14,15)
InChIKey:
DAFWBGVQDOZAQL-UHFFFAOYSA-N

Cite this record

CBID:30427 http://www.chembase.cn/molecule-30427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
5-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
5-(2-fluorophenyl)-2H-pyrazole-3-carboxylic acid
5-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid
Synonyms
3-(2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
5-(2-Fluoro-phenyl)-2H-pyrazole-3-carboxylic acid
5-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid
CAS Number
859155-87-6
MDL Number
MFCD04322557
MFCD05170202
PubChem SID
160993734
PubChem CID
1085886

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4869785  H Acceptors
H Donor LogD (pH = 5.5) 0.024954604 
LogD (pH = 7.4) -1.3485307  Log P 2.0307915 
Molar Refractivity 51.8597 cm3 Polarizability 20.111835 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
2.249 expand Show data source
Hydrophobicity(logP)
2.796 expand Show data source
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
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

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