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Chemical ID: 7159613
Chemical ID:
7159613
Name [?]:
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)-ethanone
SMILES [?]:
Cc1c(c(nn1CC(=O)N2CCN(CC2)C)C(F)(F)F)Cl
InChi [?]:
InChI=1/C12H16ClF3N4O/c1-8-10(13)11(12(14,15)16)17-20(8)7-9(21)19-5-3-18(2)4-6-19/h3-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,12,14,11,15,7,2,8,3,4,17,21,18,19,20,5,13,10,6,9/E:(3,4)(5,6)(14,15,16)/rA:21nCCCCNNCCONCCNCCCCFFFCl/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s12;s13;s10s14;s13;s4;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16ClF3N4O |
All Atoms: | 37 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.11002 |
Area: | 477.083 |
Solvation: | -3.81705 |
Coulombic: | -43.7749 |
Bond Count [?]
All: | 22 |
Single: | 19 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 324.73 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.17 |
LogP (Chemaxon): | 1.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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