Chemical ID: 7155377

CCN(CC)C(=O)C(C)n1c(c(c(n1)C(F)(F)F)Br)C
Chemical ID:
7155377
Name [?]:
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethyl-propanamide
SMILES [?]:
CCN(CC)C(=O)C(C)n1c(c(c(n1)C(F)(F)F)Br)C
InChi [?]:
InChI=1/C12H17BrF3N3O/c1-5-18(6-2)11(20)8(4)19-7(3)9(13)10(17-19)12(14,15)16/h8H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,20,9,2,4,11,8,12,13,6,15,19,16,17,18,14,3,10,7/E:(1,2)(5,6)(14,15,16)/rA:20cCCNCCCOCCNCCCNCFFFBrC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s8;s10;d11;s12;s10d13;s13;s15;s15;s15;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H17BrF3N3O
All Atoms:37
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:8.24836
Area:463.456
Solvation:-3.33803
Coulombic:-39.7402
Bond Count [?]
All:20
Single:17
Double:3
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:356.182
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.08
LogP (Chemaxon):2.8

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue