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Chemical ID: 6125074
Chemical ID:
6125074
Name [?]:
2-(2-amino-6-methyl-pyrimidin-4-yl)-5-(p-tolyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILES [?]:
Cc1ccc(cc1)C2=NN(C(C2)(C(F)(F)F)O)c3cc(nc(n3)N)C
InChi [?]:
InChI=1/C16H16F3N5O/c1-9-3-5-11(6-4-9)12-8-15(25,16(17,18)19)24(23-12)13-7-10(2)21-14(20)22-13/h3-7,25H,8H2,1-2H3,(H2,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,25,3,7,4,6,19,12,2,20,5,8,18,22,11,13,14,15,16,24,21,23,9,10,17/E:(3,4)(5,6)(17,18,19)/rA:25cCCCCCCCCNNCCCFFFOCCCNCNNC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8s11;s11;s13;s13;s13;s11;s10;s18;d19;s20;d21;d18s22;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16F3N5O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0193 |
Area: | 516.235 |
Solvation: | -2.88661 |
Coulombic: | -71.3095 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 351.327 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 3.72 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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