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Chemical ID: 5111184
Chemical ID:
5111184
Name [?]:
N-(4-methylpiperazin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-acetamide
SMILES [?]:
Cc1cc(nn1CC(=O)NN2CCN(CC2)C)C(F)(F)F
InChi [?]:
InChI=1/C12H18F3N5O/c1-9-7-10(12(13,14)15)16-20(9)8-11(21)17-19-5-3-18(2)4-6-19/h7H,3-6,8H2,1-2H3,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,17,13,15,12,16,3,7,2,4,8,18,19,20,21,5,10,14,11,6,9/E:(3,4)(5,6)(13,14,15)/rA:21nCCCCNNCCONNCCNCCCCFFF/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s12;s13;s14;s11s15;s14;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18F3N5O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.93342 |
Area: | 477.964 |
Solvation: | -5.01568 |
Coulombic: | -46.0142 |
Bond Count [?]
All: | 22 |
Single: | 19 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 305.3 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.27 |
LogP (Chemaxon): | 0.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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