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618092-40-3 molecular structure
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1-(2-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

ChemBase ID: 115030
Molecular Formular: C11H9FN2O2
Molecular Mass: 220.1997632
Monoisotopic Mass: 220.06480576
SMILES and InChIs

SMILES:
n1(c(c(cn1)C(=O)O)C)c1c(F)cccc1
Canonical SMILES:
Fc1ccccc1n1ncc(c1C)C(=O)O
InChI:
InChI=1S/C11H9FN2O2/c1-7-8(11(15)16)6-13-14(7)10-5-3-2-4-9(10)12/h2-6H,1H3,(H,15,16)
InChIKey:
RIJKYRZKHBKWDB-UHFFFAOYSA-N

Cite this record

CBID:115030 http://www.chembase.cn/molecule-115030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
IUPAC Traditional name
1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
Synonyms
1-(2-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CAS Number
618092-40-3
MDL Number
MFCD04122761
PubChem SID
162100289
PubChem CID
5150884

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5150884 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2515633  H Acceptors
H Donor LogD (pH = 5.5) -0.1829945 
LogD (pH = 7.4) -1.3796653  Log P 2.0589106 
Molar Refractivity 57.042 cm3 Polarizability 21.214891 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.621 expand Show data source
Hydrophobicity(logP)
2.478 expand Show data source
Purity
95% expand Show data source
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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