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Chemical ID: 7404373
Chemical ID:
7404373
Name [?]:
2-[[4-(4-chlorophenyl)-5-methyl-2H-pyrazol-3-yl]aminomethylene]-5-(p-tolyl)cyclohexane-1,3-dione
SMILES [?]:
Cc1ccc(cc1)C2CC(=O)C(=CNc3c(c(n[nH]3)C)c4ccc(cc4)Cl)C(=O)C2
InChi [?]:
InChI=1/C24H22ClN3O2/c1-14-3-5-16(6-4-14)18-11-21(29)20(22(30)12-18)13-26-24-23(15(2)27-28-24)17-7-9-19(25)10-8-17/h3-10,13,18H,11-12H2,1-2H3,(H2,26,27,28)
InChi Info:
AuxInfo=1/1/N:1,20,3,7,4,6,22,26,23,25,9,30,13,2,17,5,21,8,24,12,10,28,16,15,27,14,18,19,11,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(21,22)(29,30)/rA:30nCCCCCCCCCCOCCNCCCNNCCCCCCCClCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;d12;s13;s14;d15;s16;d17;s15s18;s17;s16;s21;d22;s23;d24;d21s25;s24;s12;d28;s8s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22ClN3O2 |
All Atoms: | 52 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2233 |
Area: | 650.018 |
Solvation: | -4.02715 |
Coulombic: | -37.3138 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 419.903 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.99 |
LogP (Chemaxon): | 5.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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