Chemical ID: 4810821

CC1=C(C(=O)N(C(=O)C1=Cc2cn(nc2c3cc4ccccc4o3)c5ccccc5)C)C#N
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

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Descriptor Annotations

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