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Chemical ID: 6489732
Chemical ID:
6489732
Name [?]:
4-[(benzyl-phenyl-amino)methylene]-2-(3-chlorophenyl)-5-methyl-pyrazol-3-one
SMILES [?]:
CC1=NN(C(=O)C1=CN(Cc2ccccc2)c3ccccc3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C24H20ClN3O/c1-18-23(24(29)28(26-18)22-14-8-11-20(25)15-22)17-27(21-12-6-3-7-13-21)16-19-9-4-2-5-10-19/h2-15,17H,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,20,13,15,19,21,25,12,16,26,18,22,24,28,10,8,2,11,27,17,23,7,5,29,3,9,4,6/E:(4,5)(6,7)(9,10)(12,13)/rA:29nCCNNCOCCNCCCCCCCCCCCCCCCCCCCCl/rB:s1;d2;s3;s4;d5;s2s5;w7;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;d17s21;s4;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20ClN3O |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2525 |
Area: | 583.335 |
Solvation: | -2.33088 |
Coulombic: | -25.9056 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 401.888 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.24 |
LogP (Chemaxon): | 6.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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