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618383-44-1 molecular structure
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3-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid

ChemBase ID: 35884
Molecular Formular: C10H7FN2O2
Molecular Mass: 206.1731832
Monoisotopic Mass: 206.04915569
SMILES and InChIs

SMILES:
c1(c(n[nH]c1)c1ccc(cc1)F)C(=O)O
Canonical SMILES:
OC(=O)c1c[nH]nc1c1ccc(cc1)F
InChI:
InChI=1S/C10H7FN2O2/c11-7-3-1-6(2-4-7)9-8(10(14)15)5-12-13-9/h1-5H,(H,12,13)(H,14,15)
InChIKey:
PVFRXBPKNHHXFE-UHFFFAOYSA-N

Cite this record

CBID:35884 http://www.chembase.cn/molecule-35884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
IUPAC Traditional name
3-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
Synonyms
3-(4-Fluorophenyl)-1H-pyrazole-4-carboxylic acid
CAS Number
618383-44-1
MDL Number
MFCD03834502
PubChem SID
160999191
PubChem CID
3465472

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3465472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3847513  H Acceptors
H Donor LogD (pH = 5.5) -0.0066398457 
LogD (pH = 7.4) -1.2997812  Log P 2.1107903 
Molar Refractivity 51.9822 cm3 Polarizability 20.102251 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)
Melting Point
302 - 304°C expand Show data source
Hydrophobicity(logP)
1.916 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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