ChemDB: Chemical Search
Download
Chemical ID: 6120259
Chemical ID:
6120259
Name [?]:
ethyl 2-[5-hydroxy-3-(p-tolyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]thiazole-4-carboxylate
SMILES [?]:
CCOC(=O)c1csc(n1)N2C(CC(=N2)c3ccc(cc3)C)(C(F)(F)F)O
InChi [?]:
InChI=1/C17H16F3N3O3S/c1-3-26-14(24)13-9-27-15(21-13)23-16(25,17(18,19)20)8-12(22-23)11-6-4-10(2)5-7-11/h4-7,9,25H,3,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,18,20,17,21,13,7,19,16,14,6,4,9,12,23,24,25,26,10,15,11,5,27,3,8/E:(4,5)(6,7)(18,19,20)/rA:27cCCOCOCCSCNNCCCNCCCCCCCCFFFO/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s9;s11;s12;s13;s11d14;s14;s16;d17;s18;d19;d16s20;s19;s12;s23;s23;s23;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16F3N3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7339 |
Area: | 580.631 |
Solvation: | -3.78186 |
Coulombic: | -69.738 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.389 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.31 |
LogP (Chemaxon): | 4.88 |
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 |
---|