ChemDB: Chemical Search
Download
Chemical ID: 3986950
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|