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Chemical ID: 5878994
Chemical ID:
5878994
Name [?]:
[2-(2,4-dimethylphenyl)-5-methyl-pyrazol-3-yl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2cc(nn2c3ccc(cc3C)C)C
InChi [?]:
InChI=1/C23H26N2O3/c1-5-6-13-27-20-10-8-19(9-11-20)23(26)28-22-15-18(4)24-25(22)21-12-7-16(2)14-17(21)3/h7-12,14-15H,5-6,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,26,28,2,3,22,8,10,7,11,21,4,24,16,23,25,17,9,6,20,15,12,18,19,13,5,14/E:(8,9)(10,11)/rA:28nCCCCOCCCCCCCOOCCCNNCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s25;s23;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.808 |
Area: | 635.149 |
Solvation: | -3.07076 |
Coulombic: | -34.5412 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.464 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.23 |
LogP (Chemaxon): | 5.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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