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Chemical ID: 7153833
Chemical ID:
7153833
Name [?]:
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methyl-1-piperidyl)-propan-1-one
SMILES [?]:
Cc1c(c(nn1C(C)C(=O)N2CCCCC2C)C(F)(F)F)Br
InChi [?]:
InChI=1/C14H19BrF3N3O/c1-8-6-4-5-7-20(8)13(22)10(3)21-9(2)11(15)12(19-21)14(16,17)18/h8,10H,4-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:17,1,8,14,13,15,12,16,2,7,3,4,9,18,22,19,20,21,5,11,6,10/E:(16,17,18)/rA:22cCCCCNNCCCONCCCCCCCFFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s14;s11s15;s16;s4;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19BrF3N3O |
All Atoms: | 41 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.73736 |
Area: | 477.314 |
Solvation: | -3.1955 |
Coulombic: | -39.8207 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.219 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.56 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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