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Chemical ID: 5880785
Chemical ID:
5880785
Name [?]:
2-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-(2-chlorophenyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C26H31Cl2N5O2/c1-5-6-15-32(25(35)29-19-13-11-18(27)12-14-19)17-24(34)30-23-16-22(26(2,3)4)31-33(23)21-10-8-7-9-20(21)28/h7-14,16H,5-6,15,17H2,1-4H3,(H,29,35)(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,23,24,25,2,3,18,17,19,16,31,33,30,34,4,11,6,32,29,20,15,12,10,7,26,22,35,21,28,9,13,5,14,8,27/E:(2,3,4)(11,12)(13,14)/rA:35nCCCCNCCONCCCNNCCCCCCClCCCCCONCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s12;s22;s22;s22;s5;d26;s26;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31Cl2N5O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.6786 |
Area: | 789.678 |
Solvation: | -4.06336 |
Coulombic: | -58.3277 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 516.462 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.91 |
LogP (Chemaxon): | 6.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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