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Chemical ID: 7157190

Chemical ID:

7157190

Name [?]:

2-(4-bromo-5-methyl-pyrazol-1-yl)-N,N-dicyclohexyl-acetamide

SMILES [?]:

Cc1c(cnn1CC(=O)N(C2CCCCC2)C3CCCCC3)Br

InChi [?]:

InChI=1/C18H28BrN3O/c1-14-17(19)12-20-21(14)13-18(23)22(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h12,15-16H,2-11,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,20,13,15,19,21,12,16,18,22,4,7,2,11,17,3,8,23,5,6,10,9/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)/rA:23nCCCCNNCCONCCCCCCCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s12;s13;s14;s11s15;s10;s17;s18;s19;s20;s17s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₈BrN₃O
All Atoms:	51
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6419
Area:	529.51
Solvation:	-2.59583
Coulombic:	-21.324

Bond Count [?]

All:	25
Single:	22
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	382.339
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.52
LogP (Chemaxon):	3.47

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value