ChemDB: Chemical Search
Download
Chemical ID: 5985107
Chemical ID:
5985107
Name [?]:
1-[4-[2-(2,4-dimethylphenyl)-5-(3,4-dimethylphenyl)-pyrazol-3-yl]carbonylpiperazin-1-yl]ethanone
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)c3ccc(c(c3)C)C)C(=O)N4CCN(CC4)C(=O)C
InChi [?]:
InChI=1/C26H30N4O2/c1-17-6-9-24(20(4)14-17)30-25(26(32)29-12-10-28(11-13-29)21(5)31)16-23(27-30)22-8-7-18(2)19(3)15-22/h6-9,14-16H,10-13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,21,20,8,32,3,16,15,4,26,28,25,29,7,19,11,2,17,18,6,30,14,12,5,10,22,13,27,24,9,31,23/E:(10,11)(12,13)/rA:32nCCCCCCCCNCCCNCCCCCCCCCONCCNCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s18;s17;s10;d22;s22;s24;s25;s26;s27;s24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30N4O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4666 |
Area: | 665.789 |
Solvation: | -4.17809 |
Coulombic: | -38.2312 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 430.542 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.55 |
LogP (Chemaxon): | 3.97 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|