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Chemical ID: 7220876

Chemical ID:

7220876

Name [?]:

3-(4-bromo-3-methyl-pyrazol-1-yl)-N-cyclohexyl-propanamide

SMILES [?]:

Cc1c(cn(n1)CCC(=O)NC2CCCCC2)Br

InChi [?]:

InChI=1/C13H20BrN3O/c1-10-12(14)9-17(16-10)8-7-13(18)15-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,15,18)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,13,17,8,7,4,2,12,3,9,18,11,6,5,10/E:(3,4)(5,6)/rA:18nCCCCNNCCCONCCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₀BrN₃O
All Atoms:	38
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.69636
Area:	474.56
Solvation:	-2.16763
Coulombic:	-24.6441

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	314.222
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.62
LogP (Chemaxon):	1.97

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