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Chemical ID: 7157460
Chemical ID:
7157460
Name [?]:
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)-propan-1-one
SMILES [?]:
CCN1CCN(CC1)C(=O)C(C)n2c(c(c(n2)C(F)(F)F)Cl)C
InChi [?]:
InChI=1/C14H20ClF3N4O/c1-4-20-5-7-21(8-6-20)13(23)10(3)22-9(2)11(15)12(19-22)14(16,17)18/h10H,4-8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,12,2,4,8,5,7,14,11,15,16,9,18,22,19,20,21,17,3,6,13,10/E:(5,6)(7,8)(16,17,18)/rA:23cCCNCCNCCCOCCNCCCNCFFFClC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;s11;s13;d14;s15;s13d16;s16;s18;s18;s18;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20ClF3N4O |
All Atoms: | 43 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.99847 |
Area: | 515.349 |
Solvation: | -3.88526 |
Coulombic: | -44.3212 |
Bond Count [?]
All: | 24 |
Single: | 21 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 352.783 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.12 |
LogP (Chemaxon): | 1.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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