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Chemical ID: 5882416
Chemical ID:
5882416
Name [?]:
4-bromo-N-ethyl-N-[[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C25H29BrN4O2/c1-6-29(24(32)18-9-11-19(26)12-10-18)16-23(31)27-22-15-21(25(3,4)5)28-30(22)20-13-7-17(2)8-14-20/h7-15H,6,16H2,1-5H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,19,21,22,23,2,15,17,27,31,28,30,14,18,9,4,16,26,29,13,10,8,5,24,20,32,7,11,3,12,6,25/E:(3,4,5)(7,8)(9,10)(11,12)(13,14)/rA:32nCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCBr/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s10;s20;s20;s20;s3;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29BrN4O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.638 |
Area: | 696.37 |
Solvation: | -3.77124 |
Coulombic: | -44.5947 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 497.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.49 |
LogP (Chemaxon): | 5.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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