ChemDB: Chemical Search
Download
Chemical ID: 7221016
Chemical ID:
7221016
Name [?]:
3-(4-bromo-3-methyl-pyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
SMILES [?]:
Cc1cc(nn1CCCNC(=O)CCn2cc(c(n2)C)Br)C(F)(F)F
InChi [?]:
InChI=1/C15H19BrF3N5O/c1-10-8-13(15(17,18)19)22-24(10)6-3-5-20-14(25)4-7-23-9-12(16)11(2)21-23/h8-9H,3-7H2,1-2H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,20,8,13,9,7,14,3,16,2,18,17,4,11,22,21,23,24,25,10,19,5,15,6,12/E:(17,18,19)/rA:25nCCCCNNCCCNCOCCNCCCNCBrCFFF/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;s15d18;s18;s17;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19BrF3N5O |
All Atoms: | 44 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9095 |
Area: | 597.961 |
Solvation: | -4.03953 |
Coulombic: | -46.817 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 422.244 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.61 |
LogP (Chemaxon): | 1.88 |
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 |
---|