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Chemical ID: 5882350
Chemical ID:
5882350
Name [?]:
3,5-dichloro-N-isobutyl-N-[[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CC(C)C)C(=O)c3cc(cc(c3)Cl)Cl
InChi [?]:
InChI=1/C27H32Cl2N4O2/c1-17(2)15-32(26(35)19-11-20(28)13-21(29)12-19)16-25(34)30-24-14-23(27(4,5)6)31-33(24)22-9-7-18(3)8-10-22/h7-14,17H,15-16H2,1-6H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:24,25,1,14,15,16,3,7,4,6,29,33,31,10,22,20,23,2,28,30,32,5,11,9,18,26,13,35,34,17,12,21,8,19,27/E:(1,2)(4,5,6)(7,8)(9,10)(11,12)(20,21)(28,29)/rA:35nCCCCCCCNCCCNCCCCNCOCNCCCCCOCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;s23;s21;d26;s26;s28;d29;s30;d31;d28s32;s32;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32Cl2N4O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.8135 |
Area: | 748.672 |
Solvation: | -3.90325 |
Coulombic: | -44.6734 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 515.474 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.59 |
LogP (Chemaxon): | 6.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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