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Chemical ID: 6125056
Chemical ID:
6125056
Name [?]:
2-(2-amino-6-methyl-pyrimidin-4-yl)-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILES [?]:
Cc1cc(nc(n1)N)N2C(CC(=N2)c3ccccc3)(C(F)(F)F)O
InChi [?]:
InChI=1/C15H14F3N5O/c1-9-7-12(21-13(19)20-9)23-14(24,15(16,17)18)8-11(22-23)10-5-3-2-4-6-10/h2-7,24H,8H2,1H3,(H2,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,19,3,11,2,14,12,4,6,10,20,21,22,23,8,7,5,13,9,24/E:(3,4)(5,6)(16,17,18)/rA:24cCCCCNCNNNCCCNCCCCCCCFFFO/rB:s1;s2;d3;s4;d5;d2s6;s6;s4;s9;s10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s10;s20;s20;s20;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14F3N5O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.40403 |
Area: | 490.846 |
Solvation: | -2.86712 |
Coulombic: | -71.5637 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 337.3 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 3.28 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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