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Chemical ID: 7155488

Chemical ID:

7155488

Name [?]:

3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-N,N-diethyl-propanamide

SMILES [?]:

CCN(CC)C(=O)CCn1c(c(c(n1)C)Br)C

InChi [?]:

InChI=1/C12H20BrN3O/c1-5-15(6-2)11(17)7-8-16-10(4)12(13)9(3)14-16/h5-8H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,5,15,17,2,4,8,9,13,11,6,12,16,14,3,10,7/E:(1,2)(5,6)/rA:17nCCNCCCOCCNCCCNCBrC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;s10;d11;s12;s10d13;s13;s12;s11;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₂₀BrN₃O
All Atoms:	37
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	9.36819
Area:	466.802
Solvation:	-2.30187
Coulombic:	-19.2849

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	302.211
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.01
LogP (Chemaxon):	1.33

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