ChemDB: Chemical Search
Download
Chemical ID: 6450726
Chemical ID:
6450726
Name [?]:
ethyl 1-phenyl-4-(4-phenylbenzoyl)-pyrazole-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(cn(n1)c2ccccc2)C(=O)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C25H20N2O3/c1-2-30-25(29)23-22(17-27(26-23)21-11-7-4-8-12-21)24(28)20-15-13-19(14-16-20)18-9-5-3-6-10-18/h3-17H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,28,14,27,29,13,15,26,30,12,16,21,23,20,24,8,25,22,19,11,7,6,17,4,10,9,18,5,3/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:30nCCOCOCCCNNCCCCCCCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s9;s11;d12;s13;d14;d11s15;s7;d17;s17;s19;d20;s21;d22;d19s23;s22;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20N2O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7505 |
Area: | 638.511 |
Solvation: | -4.2123 |
Coulombic: | -36.0039 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.438 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.85 |
LogP (Chemaxon): | 5.2 |
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 |
---|