ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7155733

Chemical ID:

7155733

Name [?]:

2-(4-bromo-3-methyl-pyrazol-1-yl)-1-pyrrolidin-1-yl-ethanone

SMILES [?]:

Cc1c(cn(n1)CC(=O)N2CCCC2)Br

InChi [?]:

InChI=1/C10H14BrN3O/c1-8-9(11)6-14(12-8)7-10(15)13-4-2-3-5-13/h6H,2-5,7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,12,13,11,14,4,7,2,3,8,15,6,10,5,9/E:(2,3)(4,5)/rA:15nCCCCNNCCONCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s8;s10;s11;s12;s10s13;s3;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₄BrN₃O
All Atoms:	29
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	6.67028
Area:	401.392
Solvation:	-3.36452
Coulombic:	-18.7232

Bond Count [?]

All:	16
Single:	13
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	272.142
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	1.28
LogP (Chemaxon):	0.78

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value