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Chemical ID: 5818661
Chemical ID:
5818661
Name [?]:
4-[(3-ethoxy-4-methoxy-phenyl)methylene]-5-methyl-2-phenyl-pyrazol-3-one
SMILES [?]:
CCOc1cc(ccc1OC)C=C2C(=NN(C2=O)c3ccccc3)C
InChi [?]:
InChI=1/C20H20N2O3/c1-4-25-19-13-15(10-11-18(19)24-3)12-17-14(2)21-22(20(17)23)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,11,2,22,21,23,20,24,7,8,12,5,14,6,19,13,9,4,17,15,16,18,10,3/E:(6,7)(8,9)/rA:25nCCOCCCCCCOCCCCNNCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s6;w12;s13;d14;s15;s13s16;d17;s16;s19;d20;s21;d22;d19s23;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.51294 |
Area: | 548.484 |
Solvation: | -5.19915 |
Coulombic: | -31.662 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.384 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.75 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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