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

1-[3-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]pyrrolidin-2-one

ChemBase ID: 420062
Molecular Formular: C23H24ClFN4O
Molecular Mass: 426.9142632
Monoisotopic Mass: 426.16226731
SMILES and InChIs

SMILES:
n1c(c(cn1c1ccc(cc1)F)CNCCCN1C(=O)CCC1)c1c(Cl)cccc1
Canonical SMILES:
Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCCN1CCCC1=O
InChI:
InChI=1S/C23H24ClFN4O/c24-21-6-2-1-5-20(21)23-17(15-26-12-4-14-28-13-3-7-22(28)30)16-29(27-23)19-10-8-18(25)9-11-19/h1-2,5-6,8-11,16,26H,3-4,7,12-15H2
InChIKey:
GXUPXGICJLOUFG-UHFFFAOYSA-N

Cite this record

CBID:420062 http://www.chembase.cn/molecule-420062.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]pyrrolidin-2-one
IUPAC Traditional name
1-[3-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}amino)propyl]pyrrolidin-2-one
Synonyms
1-[3-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]-2-pyrrolidinone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 25917489 external link Add to cart
Data Source Data ID Price
ChemBridge
25917489 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) 0.7598155  LogD (pH = 7.4) 1.8704425 
Log P 3.929737  Molar Refractivity 117.5041 cm3
Polarizability 46.613728 Å3 Polar Surface Area 50.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.3  LOG S -4.96 
Polar Surface Area 50.16 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