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Chemical ID: 7155377
Chemical ID:
7155377
Name [?]:
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethyl-propanamide
SMILES [?]:
CCN(CC)C(=O)C(C)n1c(c(c(n1)C(F)(F)F)Br)C
InChi [?]:
InChI=1/C12H17BrF3N3O/c1-5-18(6-2)11(20)8(4)19-7(3)9(13)10(17-19)12(14,15)16/h8H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,20,9,2,4,11,8,12,13,6,15,19,16,17,18,14,3,10,7/E:(1,2)(5,6)(14,15,16)/rA:20cCCNCCCOCCNCCCNCFFFBrC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s8;s10;d11;s12;s10d13;s13;s15;s15;s15;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17BrF3N3O |
All Atoms: | 37 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.24836 |
Area: | 463.456 |
Solvation: | -3.33803 |
Coulombic: | -39.7402 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 356.182 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.08 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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