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Chemical ID: 7211527

Chemical ID:

7211527

Name [?]:

2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-1-(2,6-dimethyl-1-piperidyl)-ethanone

SMILES [?]:

Cc1c(c(nn1CC(=O)N2C(CCCC2C)C)C(F)F)Br

InChi [?]:

InChI=1/C14H20BrF2N3O/c1-8-5-4-6-9(2)20(8)11(21)7-19-10(3)12(15)13(18-19)14(16)17/h8-9,14H,4-7H2,1-3H3

InChi Info:

AuxInfo=1/0/N:16,17,1,13,14,12,7,15,11,2,8,3,4,18,21,19,20,5,6,10,9/E:(1,2)(5,6)(8,9)(16,17)/rA:21cCCCCNNCCONCCCCCCCCFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s12;s13;s10s14;s15;s11;s4;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₀BrF₂N₃O
All Atoms:	41
Heavy Atoms:	21
Chiral Atoms:	2

ZAP Information [?]

Total:	7.4111
Area:	470.198
Solvation:	-4.34386
Coulombic:	-29.7681

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	364.229
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.17
LogP (Chemaxon):	2.3

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