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Chemical ID: 5883194
Chemical ID:
5883194
Name [?]:
2-[(3-bromophenyl)carbamoyl-ethyl-amino]-N-[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)Nc3cccc(c3)Br
InChi [?]:
InChI=1/C25H30BrN5O2/c1-6-30(24(33)27-19-9-7-8-18(26)14-19)16-23(32)28-22-15-21(25(3,4)5)29-31(22)20-12-10-17(2)11-13-20/h7-15H,6,16H2,1-5H3,(H,27,33)(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,19,21,22,23,2,29,30,28,15,17,14,18,32,9,4,16,31,27,13,10,8,5,24,20,33,26,7,11,3,12,6,25/E:(3,4,5)(10,11)(12,13)/rA:33nCCNCCONCCCNNCCCCCCCCCCCCONCCCCCCBr/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;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30BrN5O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.3773 |
Area: | 731.536 |
Solvation: | -3.91106 |
Coulombic: | -56.9293 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 512.442 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.98 |
LogP (Chemaxon): | 6.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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