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Chemical ID: 5878792
Chemical ID:
5878792
Name [?]:
[5-(methoxymethyl)-2-(p-tolyl)pyrazol-3-yl] 4-tert-butylbenzoate
SMILES [?]:
Cc1ccc(cc1)n2c(cc(n2)COC)OC(=O)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C23H26N2O3/c1-16-6-12-20(13-7-16)25-21(14-19(24-25)15-27-5)28-22(26)17-8-10-18(11-9-17)23(2,3)4/h6-14H,15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,26,27,28,15,3,7,20,24,21,23,4,6,10,13,2,19,22,11,5,9,17,25,12,8,18,14,16/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:28nCCCCCCCNCCCNCOCOCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;s14;s9;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5359 |
Area: | 622.502 |
Solvation: | -3.02662 |
Coulombic: | -36.9366 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.464 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.04 |
LogP (Chemaxon): | 5.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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