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Chemical ID: 5987808
Chemical ID:
5987808
Name [?]:
[4-(2-ethoxyphenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-methanone
SMILES [?]:
CCOc1ccccc1N2CCN(CC2)C(=O)c3cc(nn3C)c4ccc(cc4)OC
InChi [?]:
InChI=1/C24H28N4O3/c1-4-31-23-8-6-5-7-21(23)27-13-15-28(16-14-27)24(29)22-17-20(25-26(22)2)18-9-11-19(30-3)12-10-18/h5-12,17H,4,13-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,31,2,7,6,8,5,25,29,26,28,11,15,12,14,19,24,27,20,9,18,4,16,21,22,10,13,17,30,3/E:(9,10)(11,12)(13,14)(15,16)/rA:31nCCOCCCCCCNCCNCCCOCCCNNCCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s10s14;s13;d16;s16;d18;s19;d20;s18s21;s22;s20;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N4O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0974 |
Area: | 658.003 |
Solvation: | -6.35269 |
Coulombic: | -43.5358 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 420.504 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.08 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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