Home > Compound List > Compound details
MFCD00481210 molecular structure
click picture or here to close

4-(2-chloroethyl)-3,5-dimethyl-1-(4-methylbenzenesulfonyl)-1H-pyrazole

ChemBase ID: 91852
Molecular Formular: C14H17ClN2O2S
Molecular Mass: 312.81498
Monoisotopic Mass: 312.06992647
SMILES and InChIs

SMILES:
n1(nc(c(c1C)CCCl)C)S(=O)(=O)c1ccc(cc1)C
Canonical SMILES:
ClCCc1c(C)nn(c1C)S(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C14H17ClN2O2S/c1-10-4-6-13(7-5-10)20(18,19)17-12(3)14(8-9-15)11(2)16-17/h4-7H,8-9H2,1-3H3
InChIKey:
YCNQPNHTNQMWKB-UHFFFAOYSA-N

Cite this record

CBID:91852 http://www.chembase.cn/molecule-91852.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-chloroethyl)-3,5-dimethyl-1-(4-methylbenzenesulfonyl)-1H-pyrazole
IUPAC Traditional name
4-(2-chloroethyl)-3,5-dimethyl-1-(4-methylbenzenesulfonyl)pyrazole
Synonyms
3,5-Dimethyl-4'-(2-chloroethyl)-1-(4-toluenesulphonyl)pyrazole
MDL Number
MFCD00481210
PubChem SID
162078550
PubChem CID
3260654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7962 external link Add to cart Please log in.
Data Source Data ID
PubChem 3260654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.926959  LogD (pH = 7.4) 2.9270587 
Log P 2.92706  Molar Refractivity 82.17 cm3
Polarizability 31.600264 Å3 Polar Surface Area 51.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

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