Chemical ID: 6120259

CCOC(=O)c1csc(n1)N2C(CC(=N2)c3ccc(cc3)C)(C(F)(F)F)O
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

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Descriptor Annotations

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