ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7212014

Chemical ID:

7212014

Name [?]:

2-(4-bromo-5-methyl-pyrazol-1-yl)-1-(3-methyl-1-piperidyl)-ethanone

SMILES [?]:

Cc1c(cnn1CC(=O)N2CCCC(C2)C)Br

InChi [?]:

InChI=1/C12H18BrN3O/c1-9-4-3-5-15(7-9)12(17)8-16-10(2)11(13)6-14-16/h6,9H,3-5,7-8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:16,1,12,13,11,4,15,7,14,2,3,8,17,5,10,6,9/rA:17cCCCCNNCCONCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s12;s13;s10s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₈BrN₃O
All Atoms:	35
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	7.93018
Area:	437.2
Solvation:	-2.99982
Coulombic:	-19.7438

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	300.195
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.02
LogP (Chemaxon):	1.42

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