ChemDB: Chemical Search
Download
Chemical ID: 7172663
Chemical ID:
7172663
Name [?]:
N-[4-(difluoromethoxy)-3-methoxy-phenyl]-1-methyl-pyrazole-4-carboxamide
SMILES [?]:
Cn1cc(cn1)C(=O)Nc2ccc(c(c2)OC)OC(F)F
InChi [?]:
InChI=1/C13H13F2N3O3/c1-18-7-8(6-16-18)12(19)17-9-3-4-10(21-13(14)15)11(5-9)20-2/h3-7,13H,1-2H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,17,11,12,15,5,3,4,10,13,14,7,19,20,21,6,9,2,8,16,18/E:(14,15)/rA:21nCNCCCNCONCCCCCCOCOCFF/rB:s1;s2;d3;s4;s2d5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;s16;s13;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13F2N3O3 |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.48244 |
Area: | 467.977 |
Solvation: | -6.21698 |
Coulombic: | -49.7498 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 297.258 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.76 |
LogP (Chemaxon): | 1.73 |
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 |
---|