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1219828-02-0,MFCD16631838
Catalog No.:AA01AQEW
1219828-02-0 | 1-[1-(1,1-DIOXIDOTETRAHYDRO-3-THIENYL)-3,5-DIMETHYL-1H-PYRAZOL-4-YL]PIPER+
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Technical Information
Catalog Number:
AA01AQEW
Chemical Name:
1-[1-(1,1-DIOXIDOTETRAHYDRO-3-THIENYL)-3,5-DIMETHYL-1H-PYRAZOL-4-YL]PIPER+
CAS Number:
1219828-02-0
Molecular Formula:
C13H22N4O2S
Molecular Weight:
298.4044
MDL Number:
MFCD16631838
IUPAC Name:
3-(3,5-dimethyl-4-piperazin-1-ylpyrazol-1-yl)thiolane 1,1-dioxide
InChI:
InChI=1S/C13H22N4O2S/c1-10-13(16-6-4-14-5-7-16)11(2)17(15-10)12-3-8-20(18,19)9-12/h12,14H,3-9H2,1-2H3
InChI Key:
JGUMVLQIMLRVEG-UHFFFAOYSA-N
SMILES:
Cc1nn(c(c1N1CCNCC1)C)C1CCS(=O)(=O)C1
Properties
Computed Properties
 
Complexity:
444  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.146g/mol
Formal Charge:
0
Heavy Atom Count:
20  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
298.405g/mol
Monoisotopic Mass:
298.146g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
75.6A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
0

Synonyms
 
1-[1-(1,1-dioxidotetrahydro-3-thienyl)-3,5-dimethyl-1H-pyrazol-4-yl]piperazine 
1219828-02-0 
AKOS015957368 
MCULE-9026358029 
VU0494830-1 
L-3890 
F2158-1491 
3-[3,5-dimethyl-4-(piperazin-1-yl)pyrazol-1-yl]-1|E6-thiolane-1,1-dione 
Literature
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