Chemical ID: 6116679

Cc1cc(nc(n1)N)N2C(CC(=N2)c3cccs3)(C(F)(F)F)O
Chemical ID:
6116679
Name [?]:
2-(2-amino-6-methyl-pyrimidin-4-yl)-5-(2-thienyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILES [?]:
Cc1cc(nc(n1)N)N2C(CC(=N2)c3cccs3)(C(F)(F)F)O
InChi [?]:
InChI=1/C13H12F3N5OS/c1-7-5-10(19-11(17)18-7)21-12(22,13(14,15)16)6-8(20-21)9-3-2-4-23-9/h2-5,22H,6H2,1H3,(H2,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,3,11,2,12,14,4,6,10,19,20,21,22,8,7,5,13,9,23,18/E:(14,15,16)/rA:23cCCCCNCNNNCCCNCCCCSCFFFO/rB:s1;s2;d3;s4;d5;d2s6;s6;s4;s9;s10;s11;s9d12;s12;d14;s15;d16;s14s17;s10;s19;s19;s19;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H12F3N5OS
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:9.4745
Area:488.339
Solvation:-2.73398
Coulombic:-71.125
Bond Count [?]
All:25
Single:19
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:343.329
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:2.31
LogP (Chemaxon):2.91

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Descriptor Annotations

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