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Chemical ID: 5985936
Chemical ID:
5985936
Name [?]:
5-(2,4-dimethoxyphenyl)-2-phenyl-N-(2-pyridylmethyl)pyrazole-3-carboxamide
SMILES [?]:
COc1ccc(c(c1)OC)c2cc(n(n2)c3ccccc3)C(=O)NCc4ccccn4
InChi [?]:
InChI=1/C24H22N4O3/c1-30-19-11-12-20(23(14-19)31-2)21-15-22(28(27-21)18-9-4-3-5-10-18)24(29)26-16-17-8-6-7-13-25-17/h3-15H,16H2,1-2H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,10,19,18,20,28,29,27,17,21,4,5,30,8,12,25,26,16,3,6,11,13,7,22,31,24,15,14,23,2,9/E:(4,5)(9,10)/rA:31nCOCCCCCCOCCCCNNCCCCCCCONCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s13;d11s14;s14;s16;d17;s18;d19;d16s20;s13;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N4O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.60878 |
Area: | 651.819 |
Solvation: | -6.68669 |
Coulombic: | -46.2947 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 414.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.82 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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