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Chemical ID: 7213703

Chemical ID:

7213703

Name [?]:

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

SMILES [?]:

Cc1c(c(n(n1)CC(C)C(=O)N2CCCCC2)C)Br

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:9,1,18,15,14,16,13,17,7,8,2,4,3,10,19,6,12,5,11/E:(5,6)(7,8)/rA:19cCCCCNNCCCCONCCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s8;d10;s10;s12;s13;s14;s15;s12s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.09727
Area:	459.73
Solvation:	-2.39598
Coulombic:	-19.6611

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:	2.32
LogP (Chemaxon):	1.93

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