Chemical ID: 7159613

Cc1c(c(nn1CC(=O)N2CCN(CC2)C)C(F)(F)F)Cl
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

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