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LS-193786 - Compound Summary (CID 9849616)


Depositor-Supplied Synonyms:
LS-193786


Properties Computed from Structure:
Molecular Weight522.26492 [g/mol]
Molecular FormulaC23H23BrCl2N4O
XLogP3-AA7
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass520.043229
MonoIsotopic Mass520.043229
Topological Polar Surface Area50.2
Heavy Atom Count31
Formal Charge0
Complexity600
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 5-(4-bromophenyl)-1-(2,
4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide
Canonical SMILES: CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br
InChI: InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-
11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,
1H3,(H,28,31)
InChIKey: HMXDWDSNPRNUKI-UHFFFAOYSA-N


Compound Information:
CID 9849616   
Create Date: 2006-10-25

Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 98 Links
Similar Conformers: 465 Links    View Conformers


Substance Information:
Substances: 4 Links

Category: [for same structure substances]
Biological Properties: 2 Links
   DiscoveryGate ( 1 )
SID 24145859 - External ID: 9849616
   LeadScope ( 1 )
SID 50077017 - External ID: LS-193786

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 14811710 - External ID: 00037087

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 45271942 - External ID: 8025329
     

2D

3D
Compound ID9849616
Molecular Weight522.26492 [g/mol]
Molecular FormulaC23H23BrCl2N4O
XLogP3-AA7
H-Bond Donor1
H-Bond Acceptor4


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