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Chemical ID: 5991701
Chemical ID:
5991701
Name [?]:
[2-(4-methoxyphenyl)-5-(5-methyl-2-furyl)-pyrazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-methanone
SMILES [?]:
Cc1ccc(o1)c2cc(n(n2)c3ccc(cc3)OC)C(=O)N4CCN(CC4)c5cccc(c5)C(F)(F)F
InChi [?]:
InChI=1/C27H25F3N4O3/c1-18-6-11-25(37-18)23-17-24(34(31-23)20-7-9-22(36-2)10-8-20)26(35)33-14-12-32(13-15-33)21-5-3-4-19(16-21)27(28,29)30/h3-11,16-17H,12-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,30,31,29,3,13,17,14,16,4,24,26,23,27,33,8,2,32,12,28,15,7,9,5,20,34,35,36,37,11,25,22,10,21,18,6/E:(7,8)(9,10)(12,13)(14,15)(28,29,30)/rA:37nCCCCCOCCCNNCCCCCCOCCONCCNCCCCCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s15;s18;s9;d20;s20;s22;s23;s24;s25;s22s26;s25;s28;d29;s30;d31;d28s32;s32;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25F3N4O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1038 |
Area: | 721.503 |
Solvation: | -5.93376 |
Coulombic: | -62.5905 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 510.508 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.17 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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