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Chemical ID: 7157264
Chemical ID:
7157264
Name [?]:
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)-ethanone
SMILES [?]:
CCN1CCN(CC1)C(=O)Cn2c(c(c(n2)C(F)(F)F)Br)C
InChi [?]:
InChI=1/C13H18BrF3N4O/c1-3-19-4-6-20(7-5-19)10(22)8-21-9(2)11(14)12(18-21)13(15,16)17/h3-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,4,8,5,7,11,13,9,14,15,17,21,18,19,20,16,3,6,12,10/E:(4,5)(6,7)(15,16,17)/rA:22nCCNCCNCCCOCNCCCNCFFFBrC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;s12;d13;s14;s12d15;s15;s17;s17;s17;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18BrF3N4O |
All Atoms: | 40 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.77491 |
Area: | 499.534 |
Solvation: | -3.71345 |
Coulombic: | -43.643 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 383.208 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.77 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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