ChemDB: Chemical Search
Download
Chemical ID: 5278753
Chemical ID:
5278753
Name [?]:
2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-ethoxy-phenol
SMILES [?]:
CCOc1ccc(c(c1)O)c2c(c([nH]n2)C)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C20H22N2O4/c1-5-26-14-7-8-15(16(23)11-14)20-19(12(2)21-22-20)13-6-9-17(24-3)18(10-13)25-4/h6-11,23H,5H2,1-4H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,16,26,24,2,18,5,6,19,22,9,13,17,4,7,8,20,21,12,11,14,15,10,25,23,3/rA:26nCCOCCCCCCOCCCNNCCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;s11;d12;s13;d11s14;s13;s12;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.85337 |
Area: | 565.006 |
Solvation: | -7.27178 |
Coulombic: | -46.8085 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.4 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.24 |
LogP (Chemaxon): | 3.46 |
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 |
---|