Home > Compound List > Compound details
13808-71-4 molecular structure
click picture or here to close

3-ethyl-1H-pyrazole

ChemBase ID: 60403
Molecular Formular: C5H8N2
Molecular Mass: 96.13042
Monoisotopic Mass: 96.06874827
SMILES and InChIs

SMILES:
n1[nH]ccc1CC
Canonical SMILES:
CCc1cc[nH]n1
InChI:
InChI=1S/C5H8N2/c1-2-5-3-4-6-7-5/h3-4H,2H2,1H3,(H,6,7)
InChIKey:
CBNLNXLAIMQSTR-UHFFFAOYSA-N

Cite this record

CBID:60403 http://www.chembase.cn/molecule-60403.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-1H-pyrazole
5-ethyl-1H-pyrazole
IUPAC Traditional name
3-ethyl-1H-pyrazole
3-ethyl-2H-pyrazole
Synonyms
3-Ethyl-1H-pyrazole
5-ethyl-1H-pyrazole
CAS Number
13808-71-4
MDL Number
MFCD12755854
MFCD08701138
PubChem SID
162026144
PubChem CID
498459

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 498459 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.612173  H Acceptors
H Donor LogD (pH = 5.5) 0.9990133 
LogD (pH = 7.4) 0.9995072  Log P 0.9995135 
Molar Refractivity 29.4191 cm3 Polarizability 10.736692 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% 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