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Chemical ID: 7156459

Chemical ID:

7156459

Name [?]:

2-(4-bromo-5-methyl-pyrazol-1-yl)-1-(2,6-dimethyl-1-piperidyl)-ethanone

SMILES [?]:

Cc1c(cnn1CC(=O)N2C(CCCC2C)C)Br

InChi [?]:

InChI=1/C13H20BrN3O/c1-9-5-4-6-10(2)17(9)13(18)8-16-11(3)12(14)7-15-16/h7,9-10H,4-6,8H2,1-3H3

InChi Info:

AuxInfo=1/0/N:16,17,1,13,14,12,4,7,15,11,2,3,8,18,5,6,10,9/E:(1,2)(5,6)(9,10)/rA:18cCCCCNNCCONCCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s6;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:	8.17677
Area:	439.557
Solvation:	-2.81216
Coulombic:	-19.7579

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:	2.65
LogP (Chemaxon):	1.84

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