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Chemical ID: 7156980
Chemical ID:
7156980
Name [?]:
2-(4-bromo-3-methyl-pyrazol-1-yl)-1-(2,6-dimethyl-1-piperidyl)-ethanone
SMILES [?]:
Cc1c(cn(n1)CC(=O)N2C(CCCC2C)C)Br
InChi [?]:
InChI=1/C13H20BrN3O/c1-9-5-4-6-10(2)17(9)13(18)8-16-7-12(14)11(3)15-16/h7,9-10H,4-6,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:16,17,1,13,14,12,4,7,15,11,2,3,8,18,6,5,10,9/E:(1,2)(5,6)(9,10)/rA:18cCCCCNNCCONCCCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s8;s10;s11;s12;s13;s10s14;s15;s11;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20BrN3O |
All Atoms: | 38 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.081 |
Area: | 443.277 |
Solvation: | -3.00094 |
Coulombic: | -19.5409 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 314.222 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.55 |
LogP (Chemaxon): | 2.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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