Home > Compound List > Compound details
MFCD04038992 molecular structure
click picture or here to close

{2-[3,5-dimethyl-1-(4-methylbenzenesulfonyl)-1H-pyrazol-4-yl]ethyl}(methyl)amine

ChemBase ID: 91402
Molecular Formular: C15H21N3O2S
Molecular Mass: 307.41114
Monoisotopic Mass: 307.13544793
SMILES and InChIs

SMILES:
n1c(c(c(n1S(=O)(=O)c1ccc(cc1)C)C)CCNC)C
Canonical SMILES:
CNCCc1c(C)nn(c1C)S(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C15H21N3O2S/c1-11-5-7-14(8-6-11)21(19,20)18-13(3)15(9-10-16-4)12(2)17-18/h5-8,16H,9-10H2,1-4H3
InChIKey:
NCNVFCNNDDKWER-UHFFFAOYSA-N

Cite this record

CBID:91402 http://www.chembase.cn/molecule-91402.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[3,5-dimethyl-1-(4-methylbenzenesulfonyl)-1H-pyrazol-4-yl]ethyl}(methyl)amine
IUPAC Traditional name
{2-[3,5-dimethyl-1-(4-methylbenzenesulfonyl)pyrazol-4-yl]ethyl}(methyl)amine
Synonyms
3,5-Dimethyl-4-[2-(methylamino)ethyl]-1-(4-toluenesulphonyl)-1H-pyrazole
MDL Number
MFCD04038992
PubChem SID
162078101
PubChem CID
3260655

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7085 external link Add to cart Please log in.
Data Source Data ID
PubChem 3260655 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2791197  LogD (pH = 7.4) -0.2076184 
Log P 1.8981668  Molar Refractivity 85.5511 cm3
Polarizability 33.118206 Å3 Polar Surface Area 63.99 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

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