Chemical ID: 7156395

Cc1c(c(nn1C(C)C(=O)NC2CCCC2)C(F)(F)F)Br
Chemical ID:
7156395
Name [?]:
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-cyclopentyl-propanamide
SMILES [?]:
Cc1c(c(nn1C(C)C(=O)NC2CCCC2)C(F)(F)F)Br
InChi [?]:
InChI=1/C13H17BrF3N3O/c1-7-10(14)11(13(15,16)17)19-20(7)8(2)12(21)18-9-5-3-4-6-9/h8-9H,3-6H2,1-2H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,8,14,15,13,16,2,7,12,3,4,9,17,21,18,19,20,11,5,6,10/E:(3,4)(5,6)(15,16,17)/rA:21cCCCCNNCCCONCCCCCCFFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s14;s12s15;s4;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H17BrF3N3O
All Atoms:38
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:8.84468
Area:483.642
Solvation:-3.24638
Coulombic:-44.6516
Bond Count [?]
All:22
Single:19
Double:3
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:368.193
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.35
LogP (Chemaxon):3.06

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