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Chemical ID: 5985109
Chemical ID:
5985109
Name [?]:
2-(2,4-dimethylphenyl)-5-(3,4-dimethylphenyl)-N-(2-pyridylmethyl)pyrazole-3-carboxamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)c3ccc(c(c3)C)C)C(=O)NCc4ccccn4
InChi [?]:
InChI=1/C26H26N4O/c1-17-8-11-24(20(4)13-17)30-25(26(31)28-16-22-7-5-6-12-27-22)15-23(29-30)21-10-9-18(2)19(3)14-21/h5-15H,16H2,1-4H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,21,20,8,28,29,27,3,16,15,4,30,7,19,11,25,2,17,18,6,14,26,12,5,10,22,31,24,13,9,23/rA:31nCCCCCCCCNCCCNCCCCCCCCCONCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s18;s17;s10;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N4O |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4572 |
Area: | 619.813 |
Solvation: | -3.03818 |
Coulombic: | -34.3851 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.52 |
LogP (Chemaxon): | 5.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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