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Chemical ID: 7211569

Chemical ID:

7211569

Name [?]:

3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-1-(2-methyl-1-piperidyl)-propan-1-one

SMILES [?]:

Cc1c(c(n(n1)CCC(=O)N2CCCCC2C)C)Br

InChi [?]:

InChI=1/C14H22BrN3O/c1-10-6-4-5-8-17(10)13(19)7-9-18-12(3)14(15)11(2)16-18/h10H,4-9H2,1-3H3

InChi Info:

AuxInfo=1/0/N:17,1,18,14,13,15,8,12,7,16,2,4,9,3,19,6,11,5,10/rA:19cCCCCNNCCCONCCCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₂BrN₃O
All Atoms:	41
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	9.7624
Area:	477.138
Solvation:	-2.16605
Coulombic:	-19.3818

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	328.248
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.49
LogP (Chemaxon):	1.78

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