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Chemical ID: 5898401
Chemical ID:
5898401
Name [?]:
[2-(2,5-dimethylphenyl)-5-(2-furyl)pyrazol-3-yl]-[4-(o-tolyl)piperazin-1-yl]-methanone
SMILES [?]:
Cc1ccc(c(c1)n2c(cc(n2)c3ccco3)C(=O)N4CCN(CC4)c5ccccc5C)C
InChi [?]:
InChI=1/C27H28N4O2/c1-19-10-11-21(3)24(17-19)31-25(18-22(28-31)26-9-6-16-33-26)27(32)30-14-12-29(13-15-30)23-8-5-4-7-20(23)2/h4-11,16-18H,12-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,33,29,28,15,30,27,14,3,4,22,24,21,25,16,7,10,2,31,5,11,26,6,9,13,18,12,23,20,8,19,17/E:(12,13)(14,15)/rA:33nCCCCCCCNCCCNCCCCOCONCCNCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;d13;s14;d15;s13s16;s9;d18;s18;s20;s21;s22;s23;s20s24;s23;s26;d27;s28;d29;d26s30;s31;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N4O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1508 |
Area: | 675.214 |
Solvation: | -3.72958 |
Coulombic: | -38.2493 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 440.537 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.98 |
LogP (Chemaxon): | 5.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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