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400755-43-3 molecular structure
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1-ethyl-1H-pyrazole-5-carboxylic acid

ChemBase ID: 28401
Molecular Formular: C6H8N2O2
Molecular Mass: 140.13992
Monoisotopic Mass: 140.05857751
SMILES and InChIs

SMILES:
c1(n(ncc1)CC)C(=O)O
Canonical SMILES:
CCn1nccc1C(=O)O
InChI:
InChI=1S/C6H8N2O2/c1-2-8-5(6(9)10)3-4-7-8/h3-4H,2H2,1H3,(H,9,10)
InChIKey:
FSMHDKRQCDWWGZ-UHFFFAOYSA-N

Cite this record

CBID:28401 http://www.chembase.cn/molecule-28401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
2-ethylpyrazole-3-carboxylic acid
Synonyms
1-Ethyl-1H-pyrazole-5-carboxylic acid
CAS Number
400755-43-3
MDL Number
MFCD02090833
PubChem SID
160991708
PubChem CID
565702

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 565702 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2840807  H Acceptors
H Donor LogD (pH = 5.5) -1.8676488 
LogD (pH = 7.4) -3.095042  Log P 0.33549786 
Molar Refractivity 46.8437 cm3 Polarizability 13.151328 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)
0.79 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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