Home > Compound List > Compound details
 molecular structure
click picture or here to close

4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-1λ6-thiomorpholine-1,1-dione

ChemBase ID: 321573
Molecular Formular: C11H17N3O3S
Molecular Mass: 271.33598
Monoisotopic Mass: 271.09906242
SMILES and InChIs

SMILES:
S1(=O)(=O)CCN(C(=O)CCc2n(ncc2)C)CC1
Canonical SMILES:
O=C(N1CCS(=O)(=O)CC1)CCc1ccnn1C
InChI:
InChI=1S/C11H17N3O3S/c1-13-10(4-5-12-13)2-3-11(15)14-6-8-18(16,17)9-7-14/h4-5H,2-3,6-9H2,1H3
InChIKey:
BWCFHMRABYNJDR-UHFFFAOYSA-N

Cite this record

CBID:321573 http://www.chembase.cn/molecule-321573.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-1λ6-thiomorpholine-1,1-dione
IUPAC Traditional name
4-[3-(2-methylpyrazol-3-yl)propanoyl]-1λ6-thiomorpholine-1,1-dione
Synonyms
4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]thiomorpholine 1,1-dioxide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11169614 external link Add to cart
Data Source Data ID Price
ChemBridge
11169614 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -1.4518365  LogD (pH = 7.4) -1.4517187 
Log P -1.4517171  Molar Refractivity 78.1189 cm3
Polarizability 26.530224 Å3 Polar Surface Area 72.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.48  LOG S -1.23 
Polar Surface Area 72.27 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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