ChemDB: Chemical Search
Download
Chemical ID: 7212344
Chemical ID:
7212344
Name [?]:
2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-[2-(4-bromopyrazol-1-yl)ethyl]propanamide
SMILES [?]:
Cc1c(c(nn1C(C)C(=O)NCCn2cc(cn2)Br)C(F)F)Br
InChi [?]:
InChI=1/C13H15Br2F2N5O/c1-7-10(15)11(12(16)17)20-22(7)8(2)13(23)18-3-4-21-6-9(14)5-19-21/h5-6,8,12H,3-4H2,1-2H3,(H,18,23)
InChi Info:
AuxInfo=1/1/N:1,8,12,13,17,15,2,7,16,3,4,20,9,19,23,21,22,11,18,5,14,6,10/E:(16,17)/rA:23cCCCCNNCCCONCCNCCCNBrCFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s14;d15;s16;s14d17;s16;s4;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15Br2F2N5O |
All Atoms: | 38 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.97839 |
Area: | 552.675 |
Solvation: | -5.83848 |
Coulombic: | -37.5864 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 455.096 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.87 |
LogP (Chemaxon): | 1.98 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|