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

ethyl 2-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetate

ChemBase ID: 341247
Molecular Formular: C16H25N3O3
Molecular Mass: 307.388
Monoisotopic Mass: 307.18959168
SMILES and InChIs

SMILES:
c1(c(nn(c1)CC=C)C)CN1C(CC(=O)OCC)COCC1
Canonical SMILES:
C=CCn1nc(c(c1)CN1CCOCC1CC(=O)OCC)C
InChI:
InChI=1S/C16H25N3O3/c1-4-6-19-11-14(13(3)17-19)10-18-7-8-21-12-15(18)9-16(20)22-5-2/h4,11,15H,1,5-10,12H2,2-3H3
InChIKey:
WHTSYIRSPGJIQE-UHFFFAOYSA-N

Cite this record

CBID:341247 http://www.chembase.cn/molecule-341247.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetate
IUPAC Traditional name
ethyl 2-(4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}morpholin-3-yl)acetate
Synonyms
ethyl {4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]morpholin-3-yl}acetate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13992997 external link Add to cart
Data Source Data ID Price
ChemBridge
13992997 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) 0.5210142  LogD (pH = 7.4) 1.2399498 
Log P 1.2640873  Molar Refractivity 96.3047 cm3
Polarizability 33.016285 Å3 Polar Surface Area 56.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.79  LOG S -1.97 
Polar Surface Area 56.59 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