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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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Chemical Mix	Source	External ID	Descriptor	Value