ChemDB: Chemical Search
Download
Chemical ID: 7158354
Chemical ID:
7158354
Name [?]:
2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
SMILES [?]:
Cc1c(c(nn1C(C)C(=O)NCCCn2c(cc(n2)C(F)(F)F)C3CC3)C(F)F)Br
InChi [?]:
InChI=1/C18H21BrF5N5O/c1-9-14(19)15(16(20)21)27-29(9)10(2)17(30)25-6-3-7-28-12(11-4-5-11)8-13(26-28)18(22,23)24/h8,10-11,16H,3-7H2,1-2H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,8,13,25,26,12,14,17,2,7,24,16,18,3,4,27,9,20,30,28,29,21,22,23,11,19,5,15,6,10/E:(4,5)(20,21)(22,23,24)/rA:30cCCCCNNCCCONCCCNCCCNCFFFCCCCFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s14;s15;d16;s17;s15d18;s18;s20;s20;s20;s16;s24;s24s25;s4;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21BrF5N5O |
All Atoms: | 51 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.80456 |
Area: | 654.668 |
Solvation: | -6.56215 |
Coulombic: | -57.5132 |
Bond Count [?]
All: | 32 |
Single: | 27 |
Double: | 5 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 498.288 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.8 |
LogP (Chemaxon): | 2.9 |
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 |
---|