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Chemical ID: 5882650
Chemical ID:
5882650
Name [?]:
4-chloro-N-[[2-(4-methoxyphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-pentyl-benzamide
SMILES [?]:
CCCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C28H35ClN4O3/c1-6-7-8-17-32(27(35)20-9-11-21(29)12-10-20)19-26(34)30-25-18-24(28(2,3)4)31-33(25)22-13-15-23(36-5)16-14-22/h9-16,18H,6-8,17,19H2,1-5H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,25,26,27,23,2,3,4,31,35,32,34,17,21,18,20,5,12,7,30,33,16,19,13,11,8,28,24,36,10,14,6,15,9,29,22/E:(2,3,4)(9,10)(11,12)(13,14)(15,16)/rA:36nCCCCCNCCONCCCNNCCCCCCOCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s13;s24;s24;s24;s6;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35ClN4O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.7508 |
Area: | 794.183 |
Solvation: | -5.10379 |
Coulombic: | -52.2122 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 511.055 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.29 |
LogP (Chemaxon): | 6.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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