Chemical ID: 6120128

CCOC(=O)c1csc(n1)N2C(CC(=N2)c3ccccc3)(C(F)(F)F)O
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

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Descriptor Annotations

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