Home > Compound List > Compound details
19933-25-6 molecular structure
click picture or here to close

5-(thiophen-3-yl)-1H-pyrazole

ChemBase ID: 41963
Molecular Formular: C7H6N2S
Molecular Mass: 150.20094
Monoisotopic Mass: 150.0251692
SMILES and InChIs

SMILES:
c1sccc1c1[nH]ncc1
Canonical SMILES:
s1ccc(c1)c1[nH]ncc1
InChI:
InChI=1S/C7H6N2S/c1-3-8-9-7(1)6-2-4-10-5-6/h1-5H,(H,8,9)
InChIKey:
UOAGMESLUAMTIP-UHFFFAOYSA-N

Cite this record

CBID:41963 http://www.chembase.cn/molecule-41963.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(thiophen-3-yl)-1H-pyrazole
3-(thiophen-3-yl)-1H-pyrazole
IUPAC Traditional name
3-(thiophen-3-yl)-2H-pyrazole
3-(thiophen-3-yl)-1H-pyrazole
Synonyms
5-(3-Thienyl)-1H-pyrazole
3-(3-thienyl)-1H-pyrazole
3-(thiophen-3-yl)-1H-pyrazole
CAS Number
19933-25-6
MDL Number
MFCD00121014
MFCD04035695
PubChem SID
162046726
PubChem CID
729699

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.693983  H Acceptors
H Donor LogD (pH = 5.5) 2.0908284 
LogD (pH = 7.4) 2.090946  Log P 2.0909474 
Molar Refractivity 41.6154 cm3 Polarizability 16.745699 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110 - 112°C expand Show data source
112 - 114 °C expand Show data source
112-114°C expand Show data source
Hydrophobicity(logP)
2.042 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
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