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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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value