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Chemical ID: 4518722
Chemical ID:
4518722
Name [?]:
4-(diphenylaminomethylene)-5-methyl-2-phenyl-pyrazol-3-one
SMILES [?]:
CC1=NN(C(=O)C1=CN(c2ccccc2)c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C23H19N3O/c1-18-22(23(27)26(24-18)21-15-9-4-10-16-21)17-25(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-17H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,19,25,12,14,18,20,24,26,11,15,17,21,23,27,8,2,10,16,22,7,5,3,9,4,6/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(19,20)/rA:27nCCNNCOCCNCCCCCCCCCCCCCCCCCC/rB:s1;d2;s3;s4;d5;s2s5;w7;s8;s9;s10;d11;s12;d13;d10s14;s9;s16;d17;s18;d19;d16s20;s4;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19N3O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8345 |
Area: | 550.913 |
Solvation: | -1.9383 |
Coulombic: | -25.735 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 353.417 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.48 |
LogP (Chemaxon): | 5.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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