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Chemical ID: 5985073
Chemical ID:
5985073
Name [?]:
1-[4-[2-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-pyrazol-3-yl]carbonylpiperazin-1-yl]ethanone
SMILES [?]:
Cc1ccc(cc1C)c2cc(n(n2)c3ccccc3Cl)C(=O)N4CCN(CC4)C(=O)C
InChi [?]:
InChI=1/C24H25ClN4O2/c1-16-8-9-19(14-17(16)2)21-15-23(29(26-21)22-7-5-4-6-20(22)25)24(31)28-12-10-27(11-13-28)18(3)30/h4-9,14-15H,10-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,31,17,16,18,15,3,4,25,27,24,28,6,10,2,7,29,5,19,9,14,11,21,20,13,26,23,12,30,22/E:(10,11)(12,13)/rA:31nCCCCCCCCCCCNNCCCCCCClCONCCNCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s19;s11;d21;s21;s23;s24;s25;s26;s23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25ClN4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0814 |
Area: | 651.189 |
Solvation: | -4.19831 |
Coulombic: | -38.9772 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 436.934 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.51 |
LogP (Chemaxon): | 3.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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