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Chemical ID: 5991762
Chemical ID:
5991762
Name [?]:
(4-benzyl-1-piperidyl)-[2-(3-chlorophenyl)-5-(5-methyl-2-furyl)-pyrazol-3-yl]-methanone
SMILES [?]:
Cc1ccc(o1)c2cc(n(n2)c3cccc(c3)Cl)C(=O)N4CCC(CC4)Cc5ccccc5
InChi [?]:
InChI=1/C27H26ClN3O2/c1-19-10-11-26(33-19)24-18-25(31(29-24)23-9-5-8-22(28)17-23)27(32)30-14-12-21(13-15-30)16-20-6-3-2-4-7-20/h2-11,17-18,21H,12-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,31,30,32,14,29,33,15,13,3,4,23,25,22,26,27,17,8,2,28,24,16,12,7,9,5,19,18,11,21,10,20,6/E:(3,4)(6,7)(12,13)(14,15)/rA:33nCCCCCOCCCNNCCCCCCClCONCCCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s16;s9;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26ClN3O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.3836 |
Area: | 704.102 |
Solvation: | -3.219 |
Coulombic: | -33.5884 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 459.967 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.96 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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