Home > Compound List > Compound details
890621-20-2 molecular structure
click picture or here to close

5-(2-ethoxyphenyl)-1H-pyrazole-3-carboxylic acid

ChemBase ID: 17285
Molecular Formular: C12H12N2O3
Molecular Mass: 232.23528
Monoisotopic Mass: 232.08479225
SMILES and InChIs

SMILES:
c1(c2cc([nH]n2)C(=O)O)c(cccc1)OCC
Canonical SMILES:
CCOc1ccccc1c1n[nH]c(c1)C(=O)O
InChI:
InChI=1S/C12H12N2O3/c1-2-17-11-6-4-3-5-8(11)9-7-10(12(15)16)14-13-9/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
InChIKey:
AEWKKBWNUCOEAA-UHFFFAOYSA-N

Cite this record

CBID:17285 http://www.chembase.cn/molecule-17285.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-ethoxyphenyl)-1H-pyrazole-3-carboxylic acid
3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
5-(2-ethoxyphenyl)-1H-pyrazole-3-carboxylic acid
5-(2-ethoxyphenyl)-2H-pyrazole-3-carboxylic acid
Synonyms
3-(2-Ethoxyphenyl)-1H-pyrazole-5-carboxylic acid
5-(2-ethoxyphenyl)-1H-pyrazole-3-carboxylic acid
5-(2-Ethoxy-phenyl)-2H-pyrazole-3-carboxylic acid
CAS Number
890621-20-2
MDL Number
MFCD03030194
PubChem SID
160980592
PubChem CID
3159738

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3159738 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1650703  H Acceptors
H Donor LogD (pH = 5.5) -0.22363883 
LogD (pH = 7.4) -1.3642721  Log P 2.0872262 
Molar Refractivity 62.8551 cm3 Polarizability 24.77822 Å3
Polar Surface Area 75.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
224 - 226°C expand Show data source
Partition Coefficient
2.393 expand Show data source
Hydrophobicity(logP)
2.563 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
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