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400756-39-0 molecular structure
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4-chloro-1-ethyl-1H-pyrazole-5-carboxylic acid

ChemBase ID: 17810
Molecular Formular: C6H7ClN2O2
Molecular Mass: 174.58498
Monoisotopic Mass: 174.01960515
SMILES and InChIs

SMILES:
c1(n(ncc1Cl)CC)C(=O)O
Canonical SMILES:
CCn1ncc(c1C(=O)O)Cl
InChI:
InChI=1S/C6H7ClN2O2/c1-2-9-5(6(10)11)4(7)3-8-9/h3H,2H2,1H3,(H,10,11)
InChIKey:
ZGZXVMWVZJUGBM-UHFFFAOYSA-N

Cite this record

CBID:17810 http://www.chembase.cn/molecule-17810.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-ethyl-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
4-chloro-2-ethylpyrazole-3-carboxylic acid
Synonyms
4-Chloro-2-ethyl-2H-pyrazole-3-carboxylic acid
4-chloro-1-ethyl-1H-pyrazole-5-carboxylic acid
CAS Number
400756-39-0
MDL Number
MFCD02090839
PubChem SID
160981117
PubChem CID
589707

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 589707 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1815772  H Acceptors
H Donor LogD (pH = 5.5) -1.3558605 
LogD (pH = 7.4) -2.5092332  Log P 0.93954253 
Molar Refractivity 51.6485 cm3 Polarizability 15.160034 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.918 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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