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Chemical ID: 6118485
Chemical ID:
6118485
Name [?]:
4-[(4-hydroxy-3,5-dimethoxy-phenyl)methylene]-5-methyl-2-(p-tolyl)pyrazol-3-one
SMILES [?]:
Cc1ccc(cc1)N2C(=O)C(=Cc3cc(c(c(c3)OC)O)OC)C(=N2)C
InChi [?]:
InChI=1/C20H20N2O4/c1-12-5-7-15(8-6-12)22-20(24)16(13(2)21-22)9-14-10-17(25-3)19(23)18(11-14)26-4/h5-11,23H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,20,23,3,7,4,6,12,18,14,2,24,13,5,11,17,15,16,9,25,8,21,10,19,22/E:(3,4)(5,6)(7,8)(10,11)(17,18)(25,26)/rA:26nCCCCCCCNCOCCCCCCCCOCOOCCNC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s15;s22;s11;s8d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.76016 |
Area: | 549.98 |
Solvation: | -5.98933 |
Coulombic: | -47.0261 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.384 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.63 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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