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Chemical ID: 5882225
Chemical ID:
5882225
Name [?]:
N-[[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-propyl-cyclopentanecarboxamide
SMILES [?]:
CCCN(CC(=O)Nc1cc(nn1c2ccccc2C)C(C)(C)C)C(=O)C3CCCC3
InChi [?]:
InChI=1/C25H36N4O2/c1-6-15-28(24(31)19-12-8-9-13-19)17-23(30)26-22-16-21(25(3,4)5)27-29(22)20-14-10-7-11-18(20)2/h7,10-11,14,16,19H,6,8-9,12-13,15,17H2,1-5H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,20,22,23,24,2,17,29,30,16,18,28,31,15,3,10,5,19,27,14,11,9,6,25,21,8,12,4,13,7,26/E:(3,4,5)(8,9)(12,13)/rA:31nCCCNCCONCCCNNCCCCCCCCCCCCOCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s19;s11;s21;s21;s21;s4;d25;s25;s27;s28;s29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H36N4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1006 |
Area: | 680.285 |
Solvation: | -3.90653 |
Coulombic: | -42.8858 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 424.579 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.47 |
LogP (Chemaxon): | 5.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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