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Chemical ID: 5987383
Chemical ID:
5987383
Name [?]:
[5-(2-chlorophenyl)-2-(2,5-dimethylphenyl)-pyrazol-3-yl]-pyrrolidin-1-yl-methanone
SMILES [?]:
Cc1ccc(c(c1)n2c(cc(n2)c3ccccc3Cl)C(=O)N4CCCC4)C
InChi [?]:
InChI=1/C22H22ClN3O/c1-15-9-10-16(2)20(13-15)26-21(22(27)25-11-5-6-12-25)14-19(24-26)17-7-3-4-8-18(17)23/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,15,16,24,25,14,17,3,4,23,26,7,10,2,5,13,18,11,6,9,20,19,12,22,8,21/E:(5,6)(11,12)/rA:27nCCCCCCCNCCCNCCCCCCClCONCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s18;s9;d20;s20;s22;s23;s24;s22s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22ClN3O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0368 |
Area: | 566.583 |
Solvation: | -3.12776 |
Coulombic: | -24.2234 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 379.882 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.37 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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