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Chemical ID: 3986951
Chemical ID:
3986951
Name [?]:
5-ethyl-1-(p-tolyl)-3-[4-(trifluoromethyl)phenyl]-pyrazole-4-carboxylic acid
SMILES [?]:
CCc1c(c(nn1c2ccc(cc2)C)c3ccc(cc3)C(F)(F)F)C(=O)O
InChi [?]:
InChI=1/C20H17F3N2O2/c1-3-16-17(19(26)27)18(13-6-8-14(9-7-13)20(21,22)23)24-25(16)15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,14,2,10,12,16,20,17,19,9,13,11,15,18,8,3,4,5,25,21,22,23,24,6,7,26,27/E:(4,5)(6,7)(8,9)(10,11)(21,22,23)(26,27)/rA:27nCCCCCNNCCCCCCCCCCCCCCFFFCOO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s11;s5;s15;d16;s17;d18;d15s19;s18;s21;s21;s21;s4;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17F3N2O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7838 |
Area: | 554.994 |
Solvation: | -3.09107 |
Coulombic: | -52.8125 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 374.356 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.4 |
LogP (Chemaxon): | 5.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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