Home > Compound List > Compound details
514800-97-6 molecular structure
click picture or here to close

4-bromo-1-ethyl-1H-pyrazole-5-carboxylic acid

ChemBase ID: 28402
Molecular Formular: C6H7BrN2O2
Molecular Mass: 219.03598
Monoisotopic Mass: 217.96908947
SMILES and InChIs

SMILES:
c1(n(ncc1Br)CC)C(=O)O
Canonical SMILES:
CCn1ncc(c1C(=O)O)Br
InChI:
InChI=1S/C6H7BrN2O2/c1-2-9-5(6(10)11)4(7)3-8-9/h3H,2H2,1H3,(H,10,11)
InChIKey:
QBZXHFRMFOYDSR-UHFFFAOYSA-N

Cite this record

CBID:28402 http://www.chembase.cn/molecule-28402.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-ethyl-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
4-bromo-2-ethylpyrazole-3-carboxylic acid
Synonyms
4-Bromo-1-ethyl-1H-pyrazole-5-carboxylic acid
CAS Number
514800-97-6
MDL Number
MFCD02090837
PubChem SID
160991709
PubChem CID
606054

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 606054 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.178299  H Acceptors
H Donor LogD (pH = 5.5) -1.1947312 
LogD (pH = 7.4) -2.34517  Log P 1.1042504 
Molar Refractivity 54.4665 cm3 Polarizability 16.215395 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)
1.018 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle