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Chemical ID: 6120128
Chemical ID:
6120128
Name [?]:
ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]thiazole-4-carboxylate
SMILES [?]:
CCOC(=O)c1csc(n1)N2C(CC(=N2)c3ccccc3)(C(F)(F)F)O
InChi [?]:
InChI=1/C16H14F3N3O3S/c1-2-25-13(23)12-9-26-14(20-12)22-15(24,16(17,18)19)8-11(21-22)10-6-4-3-5-7-10/h3-7,9,24H,2,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,18,20,17,21,13,7,16,14,6,4,9,12,22,23,24,25,10,15,11,5,26,3,8/E:(4,5)(6,7)(17,18,19)/rA:26cCCOCOCCSCNNCCCNCCCCCCCFFFO/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s9;s11;s12;s13;s11d14;s14;s16;d17;s18;d19;d16s20;s12;s22;s22;s22;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14F3N3O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1251 |
Area: | 555.377 |
Solvation: | -3.75927 |
Coulombic: | -69.9895 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 385.362 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.88 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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