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Chemical ID: 7212124
Chemical ID:
7212124
Name [?]:
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)-acetamide
SMILES [?]:
Cc1c(c(nn1CC(=O)NN2CC[NH+](CC2)C)C(F)(F)F)Br
InChi [?]:
InChI=1/C12H17BrF3N5O/c1-8-10(13)11(12(14,15)16)18-21(8)7-9(22)17-20-5-3-19(2)4-6-20/h3-7H2,1-2H3,(H,17,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,17,13,15,12,16,7,2,8,3,4,18,22,19,20,21,10,5,14,11,6,9/E:(3,4)(5,6)(14,15,16)/rA:22nCCCCNNCCONNCCN+CCCCFFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s12;s13;s14;s11s15;s14;s4;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18BrF3N5O+ |
All Atoms: | 40 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.5749 |
Area: | 500.425 |
Solvation: | -36.0855 |
Coulombic: | -10.3941 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 385.204 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.99 |
LogP (Chemaxon): | 1.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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