ChemDB: Chemical Search
Download
Chemical ID: 7220944
Chemical ID:
7220944
Name [?]:
2-(4-chloro-1-ethyl-pyrazol-3-yl)-5-[4-(difluoromethoxy)-3-methoxy-phenyl]-1,3,4-oxadiazole
SMILES [?]:
CCn1cc(c(n1)c2nnc(o2)c3ccc(c(c3)OC)OC(F)F)Cl
InChi [?]:
InChI=1/C15H13ClF2N4O3/c1-3-22-7-9(16)12(21-22)14-20-19-13(25-14)8-4-5-10(24-15(17)18)11(6-8)23-2/h4-7,15H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,2,14,15,18,4,13,5,16,17,6,11,8,22,25,23,24,10,9,7,3,19,21,12/E:(17,18)/rA:25nCCNCCCNCNNCOCCCCCCOCOCFFCl/rB:s1;s2;s3;d4;s5;s3d6;s6;d8;s9;d10;s8s11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13ClF2N4O3 |
All Atoms: | 38 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.62194 |
Area: | 549.963 |
Solvation: | -5.12715 |
Coulombic: | -46.3621 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 370.738 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.58 |
LogP (Chemaxon): | 3.08 |
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 |
---|