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166196-73-2 molecular structure
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2-(1H-pyrazol-3-yl)-1,3-thiazole

ChemBase ID: 41787
Molecular Formular: C6H5N3S
Molecular Mass: 151.189
Monoisotopic Mass: 151.02041818
SMILES and InChIs

SMILES:
c1(c2nccs2)n[nH]cc1
Canonical SMILES:
c1[nH]nc(c1)c1nccs1
InChI:
InChI=1S/C6H5N3S/c1-2-8-9-5(1)6-7-3-4-10-6/h1-4H,(H,8,9)
InChIKey:
UZOGLHNKDHOSGA-UHFFFAOYSA-N

Cite this record

CBID:41787 http://www.chembase.cn/molecule-41787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-pyrazol-3-yl)-1,3-thiazole
IUPAC Traditional name
2-(1H-pyrazol-3-yl)-1,3-thiazole
Synonyms
2-(1H-Pyrazol-3-yl)-1,3-thiazole
CAS Number
166196-73-2
MDL Number
MFCD00105072
PubChem SID
162046550
PubChem CID
3363559

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3363559 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.705432  H Acceptors
H Donor LogD (pH = 5.5) 1.3467907 
LogD (pH = 7.4) 1.3468423  Log P 1.3468431 
Molar Refractivity 49.6834 cm3 Polarizability 15.216657 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
154 - 156 °C expand Show data source
154-156°C 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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