Chemical ID: 6520771

CC(=O)N1C(CC(=N1)c2ccc(cc2)OC)c3cccc(c3OC)OC
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

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Descriptor Annotations

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