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Chemical ID: 7219520

Chemical ID:

7219520

Name [?]:

3-(4-bromopyrazol-1-yl)-2-methyl-N-(tetrahydrofuran-2-ylmethyl)propanamide

SMILES [?]:

CC(Cn1cc(cn1)Br)C(=O)NCC2CCCO2

InChi [?]:

InChI=1/C12H18BrN3O2/c1-9(7-16-8-10(13)5-15-16)12(17)14-6-11-3-2-4-18-11/h5,8-9,11H,2-4,6-7H2,1H3,(H,14,17)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,7,13,3,5,2,6,14,10,9,12,8,4,11,18/rA:18cCCCNCCCNBrCONCCCCCO/rB:s1;s2;s3;s4;d5;s6;s4d7;s6;s2;d10;s10;s12;s13;s14;s15;s16;s14s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₈BrN₃O₂
All Atoms:	36
Heavy Atoms:	18
Chiral Atoms:	2

ZAP Information [?]

Total:	8.23095
Area:	474.393
Solvation:	-3.62887
Coulombic:	-32.0422

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	316.194
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.29
LogP (Chemaxon):	1.01

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value