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Chemical ID: 5879023
Chemical ID:
5879023
Name [?]:
[2-(2,4-dimethylphenyl)-5-phenyl-pyrazol-3-yl] 3,3-dimethylbutanoate
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)c3ccccc3)OC(=O)CC(C)(C)C
InChi [?]:
InChI=1/C23H26N2O2/c1-16-11-12-20(17(2)13-16)25-21(27-22(26)15-23(3,4)5)14-19(24-25)18-9-7-6-8-10-18/h6-14H,15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,8,25,26,27,17,16,18,15,19,3,4,7,11,23,2,6,14,12,5,10,21,24,13,9,22,20/E:(3,4,5)(7,8)(9,10)/rA:27nCCCCCCCCNCCCNCCCCCCOCOCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s10;s20;d21;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9227 |
Area: | 595.309 |
Solvation: | -1.96008 |
Coulombic: | -27.5725 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 362.465 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.9 |
LogP (Chemaxon): | 6.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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