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Chemical ID: 4810821
Chemical ID:
4810821
Name [?]:
5-[(3-benzofuran-2-yl-1-phenyl-pyrazol-4-yl)methylene]-1,4-dimethyl-2,6-dioxo-pyridine-3-carbonitrile
SMILES [?]:
CC1=C(C(=O)N(C(=O)C1=Cc2cn(nc2c3cc4ccccc4o3)c5ccccc5)C)C#N
InChi [?]:
InChI=1/C26H18N4O3/c1-16-20(25(31)29(2)26(32)21(16)14-27)12-18-15-30(19-9-4-3-5-10-19)28-24(18)23-13-17-8-6-7-11-22(17)33-23/h3-13,15H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,28,27,29,20,21,19,26,30,22,10,17,32,12,2,18,11,25,9,3,23,16,15,7,4,33,14,6,13,8,5,24/E:(4,5)(9,10)/rA:33nCCCCONCOCCCCNNCCCCCCCCCOCCCCCCCCN/rB:s1;d2;s3;d4;s4;s6;d7;s2s7;w9;s10;d11;s12;s13;s11d14;s15;d16;s17;s18;d19;s20;d21;d18s22;s16s23;s13;s25;d26;s27;d28;d25s29;s6;s3;t32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H18N4O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1798 |
Area: | 655.889 |
Solvation: | -4.21741 |
Coulombic: | -43.8866 |
Bond Count [?]
All: | 37 |
Single: | 23 |
Double: | 13 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 434.446 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.56 |
LogP (Chemaxon): | 4.0 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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