Chemical ID: 6120150

CCOC(=O)c1csc(n1)N2C(CC(=N2)c3ccccc3OC)(C(F)(F)F)O
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

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Descriptor Annotations

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