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MFCD01763614 molecular structure
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2,4-dimethyl-5-(1H-pyrazol-3-yl)-1,3-thiazole

ChemBase ID: 240028
Molecular Formular: C8H9N3S
Molecular Mass: 179.24216
Monoisotopic Mass: 179.0517183
SMILES and InChIs

SMILES:
c1(c(nc(s1)C)C)c1n[nH]cc1
Canonical SMILES:
Cc1nc(c(s1)c1n[nH]cc1)C
InChI:
InChI=1S/C8H9N3S/c1-5-8(12-6(2)10-5)7-3-4-9-11-7/h3-4H,1-2H3,(H,9,11)
InChIKey:
XZLKZEOPTRHRHG-UHFFFAOYSA-N

Cite this record

CBID:240028 http://www.chembase.cn/molecule-240028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dimethyl-5-(1H-pyrazol-3-yl)-1,3-thiazole
IUPAC Traditional name
2,4-dimethyl-5-(1H-pyrazol-3-yl)-1,3-thiazole
Synonyms
2,4-dimethyl-5-(1H-pyrazol-3-yl)-1,3-thiazole
MDL Number
MFCD01763614
PubChem SID
164295938
PubChem CID
2805447

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-111008 external link Add to cart Please log in.
Data Source Data ID
PubChem 2805447 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.277435  H Acceptors
H Donor LogD (pH = 5.5) 1.2199448 
LogD (pH = 7.4) 1.220433  Log P 1.2204393 
Molar Refractivity 48.5343 cm3 Polarizability 19.39001 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.767 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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