Chemical ID: 5985936

COc1ccc(c(c1)OC)c2cc(n(n2)c3ccccc3)C(=O)NCc4ccccn4
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue