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Chemical ID: 5986443
Chemical ID:
5986443
Name [?]:
1-[4-[2-(2,4-dimethylphenyl)-5-(1-methylpyrrol-2-yl)-pyrazol-3-yl]carbonylpiperazin-1-yl]ethanone
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)c3cccn3C)C(=O)N4CCN(CC4)C(=O)C
InChi [?]:
InChI=1/C23H27N5O2/c1-16-7-8-20(17(2)14-16)28-22(15-19(24-28)21-6-5-9-25(21)4)23(30)27-12-10-26(11-13-27)18(3)29/h5-9,14-15H,10-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,8,30,19,16,15,3,4,17,24,26,23,27,7,11,2,6,28,12,5,14,10,20,13,18,25,22,9,29,21/E:(10,11)(12,13)/rA:30nCCCCCCCCNCCCNCCCCNCCONCCNCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;d14;s15;d16;s14s17;s18;s10;d20;s20;s22;s23;s24;s25;s22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N5O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9231 |
Area: | 612.27 |
Solvation: | -4.38363 |
Coulombic: | -43.1802 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.493 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.79 |
LogP (Chemaxon): | 2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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