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Chemical ID: 7159283
Chemical ID:
7159283
Name [?]:
2-(4-bromo-3-methyl-pyrazol-1-yl)-1-(2-ethyl-1-piperidyl)-ethanone
SMILES [?]:
CCC1CCCCN1C(=O)Cn2cc(c(n2)C)Br
InChi [?]:
InChI=1/C13H20BrN3O/c1-3-11-6-4-5-7-17(11)13(18)9-16-8-12(14)10(2)15-16/h8,11H,3-7,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,5,6,4,7,13,11,15,3,14,9,18,16,12,8,10/rA:18cCCCCCCCNCOCNCCCNCBr/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;d9;s9;s11;s12;d13;s14;s12d15;s15;s14;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20BrN3O |
All Atoms: | 38 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.26708 |
Area: | 454.334 |
Solvation: | -3.09126 |
Coulombic: | -19.6262 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 314.222 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.45 |
LogP (Chemaxon): | 2.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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