Chemical ID: 3986950

CCc1c(c(nn1c2ccc(cc2)OC)c3ccc(cc3)C(F)(F)F)C(=O)O
Chemical ID:
3986950
Name [?]:
5-ethyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-pyrazole-4-carboxylic acid
SMILES [?]:
CCc1c(c(nn1c2ccc(cc2)OC)c3ccc(cc3)C(F)(F)F)C(=O)O
InChi [?]:
InChI=1/C20H17F3N2O3/c1-3-16-17(19(26)27)18(12-4-6-13(7-5-12)20(21,22)23)24-25(16)14-8-10-15(28-2)11-9-14/h4-11H,3H2,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,15,2,17,21,18,20,9,13,10,12,16,19,8,11,3,4,5,26,22,23,24,25,6,7,27,28,14/E:(4,5)(6,7)(8,9)(10,11)(21,22,23)(26,27)/rA:28nCCCCCNNCCCCCCOCCCCCCCCFFFCOO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s11;s14;s5;s16;d17;s18;d19;d16s20;s19;s22;s22;s22;s4;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17F3N2O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.85741
Area:569.659
Solvation:-4.38407
Coulombic:-59.1258
Bond Count [?]
All:30
Single:21
Double:9
Rotors:6
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:390.356
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.88
LogP (Chemaxon):4.61

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Descriptor Annotations

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