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Chemical ID: 6125052
Chemical ID:
6125052
Name [?]:
2-(2-amino-6-methyl-pyrimidin-4-yl)-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILES [?]:
Cc1cc(nc(n1)N)N2C(CC(=N2)c3ccc(cc3)OC)(C(F)(F)F)O
InChi [?]:
InChI=1/C16H16F3N5O2/c1-9-7-13(22-14(20)21-9)24-15(25,16(17,18)19)8-12(23-24)10-3-5-11(26-2)6-4-10/h3-7,25H,8H2,1-2H3,(H2,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,21,15,19,16,18,3,11,2,14,17,12,4,6,10,22,23,24,25,8,7,5,13,9,26,20/E:(3,4)(5,6)(17,18,19)/rA:26cCCCCNCNNNCCCNCCCCCCOCCFFFO/rB:s1;s2;d3;s4;d5;d2s6;s6;s4;s9;s10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s10;s22;s22;s22;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16F3N5O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.91586 |
Area: | 528.385 |
Solvation: | -4.29377 |
Coulombic: | -77.6395 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.326 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.2 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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