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Chemical ID: 6116679
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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