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Chemical ID: 5882125
Chemical ID:
5882125
Name [?]:
4-chloro-N-propyl-N-[[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C26H31ClN4O2/c1-6-15-30(25(33)19-9-11-20(27)12-10-19)17-24(32)28-23-16-22(26(3,4)5)29-31(23)21-13-7-18(2)8-14-21/h7-14,16H,6,15,17H2,1-5H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,20,22,23,24,2,16,18,28,32,29,31,15,19,3,10,5,17,27,30,14,11,9,6,25,21,33,8,12,4,13,7,26/E:(3,4,5)(7,8)(9,10)(11,12)(13,14)/rA:33nCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;s11;s21;s21;s21;s4;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31ClN4O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.3133 |
Area: | 725.576 |
Solvation: | -3.82613 |
Coulombic: | -45.2461 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 467.003 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.67 |
LogP (Chemaxon): | 5.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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