Chemical ID: 7157264

CCN1CCN(CC1)C(=O)Cn2c(c(c(n2)C(F)(F)F)Br)C
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

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Descriptor Annotations

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