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Chemical ID: 6520771
Chemical ID:
6520771
Name [?]:
1-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone
SMILES [?]:
CC(=O)N1C(CC(=N1)c2ccc(cc2)OC)c3cccc(c3OC)OC
InChi [?]:
InChI=1/C20H22N2O4/c1-13(23)22-18(16-6-5-7-19(25-3)20(16)26-4)12-17(21-22)14-8-10-15(24-2)11-9-14/h5-11,18H,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,16,26,24,19,18,20,10,14,11,13,6,2,9,12,17,7,5,21,22,8,4,3,15,25,23/E:(8,9)(10,11)/rA:26cCCONCCCNCCCCCCOCCCCCCCOCOC/rB:s1;d2;s2;s4;s5;s6;s4d7;s7;s9;d10;s11;d12;d9s13;s12;s15;s5;s17;d18;s19;d20;d17s21;s22;s23;s21;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.41566 |
Area: | 558.244 |
Solvation: | -6.54044 |
Coulombic: | -36.4939 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 354.4 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.22 |
LogP (Chemaxon): | 2.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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