ChemDB: Chemical Search
Download
Chemical ID: 7158622
Chemical ID:
7158622
Name [?]:
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-tetrahydrofuran-2-ylethyl)propanamide
SMILES [?]:
Cc1c(c(nn1CCC(=O)NC(C)C2CCCO2)C(F)(F)F)Br
InChi [?]:
InChI=1/C14H19BrF3N3O2/c1-8(10-4-3-7-23-10)19-11(22)5-6-21-9(2)12(15)13(20-21)14(16,17)18/h8,10H,3-7H2,1-2H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:13,1,16,15,8,7,17,12,2,14,9,3,4,19,23,20,21,22,11,5,6,10,18/E:(16,17,18)/rA:23cCCCCNNCCCONCCCCCCOCFFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;s12;s14;s15;s16;s14s17;s4;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19BrF3N3O2 |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.37365 |
Area: | 531.516 |
Solvation: | -3.91424 |
Coulombic: | -51.4801 |
Bond Count [?]
All: | 24 |
Single: | 21 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.219 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.54 |
LogP (Chemaxon): | 2.16 |
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 |
---|