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Chemical ID: 6120150
Chemical ID:
6120150
Name [?]:
ethyl 2-[5-hydroxy-3-(2-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]thiazole-4-carboxylate
SMILES [?]:
CCOC(=O)c1csc(n1)N2C(CC(=N2)c3ccccc3OC)(C(F)(F)F)O
InChi [?]:
InChI=1/C17H16F3N3O4S/c1-3-27-14(24)12-9-28-15(21-12)23-16(25,17(18,19)20)8-11(22-23)10-6-4-5-7-13(10)26-2/h4-7,9,25H,3,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,18,19,17,20,13,7,16,14,6,21,4,9,12,24,25,26,27,10,15,11,5,28,22,3,8/E:(18,19,20)/rA:28cCCOCOCCSCNNCCCNCCCCCCOCCFFFO/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s9;s11;s12;s13;s11d14;s14;s16;d17;s18;d19;d16s20;s21;s22;s12;s24;s24;s24;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16F3N3O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.55097 |
Area: | 575.659 |
Solvation: | -5.84049 |
Coulombic: | -75.2148 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 415.388 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.79 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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