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Chemical ID: 4314796
Chemical ID:
4314796
Name [?]:
4-[(2,4-dimethoxyphenyl)methylene]-2,5-diphenyl-pyrazol-3-one
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=NN(C2=O)c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C24H20N2O3/c1-28-20-14-13-18(22(16-20)29-2)15-21-23(17-9-5-3-6-10-17)25-26(24(21)27)19-11-7-4-8-12-19/h3-16H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,27,21,26,28,20,22,25,29,19,23,5,4,11,8,24,6,18,3,12,7,13,16,14,15,17,2,9/E:(5,6)(7,8)(9,10)(11,12)/rA:29nCOCCCCCCOCCCCNNCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s14;s12s15;d16;s15;s18;d19;s20;d21;d18s22;s13;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20N2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.94692 |
Area: | 560.455 |
Solvation: | -4.06445 |
Coulombic: | -34.617 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 384.427 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.31 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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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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