Chemical ID: 5985343

COc1ccc(cc1)c2cc(n(n2)c3ccccc3Cl)C(=O)NCc4ccccn4
Chemical ID:
5985343
Name [?]:
2-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-(2-pyridylmethyl)pyrazole-3-carboxamide
SMILES [?]:
COc1ccc(cc1)c2cc(n(n2)c3ccccc3Cl)C(=O)NCc4ccccn4
InChi [?]:
InChI=1/C23H19ClN4O2/c1-30-18-11-9-16(10-12-18)20-14-22(23(29)26-15-17-6-4-5-13-25-17)28(27-20)21-8-3-2-7-19(21)24/h2-14H,15H2,1H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,17,16,27,28,26,18,15,5,7,4,8,29,10,24,6,25,3,19,9,14,11,21,20,30,23,13,12,22,2/E:(9,10)(11,12)/rA:30nCOCCCCCCCCCNNCCCCCCClCONCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s19;s11;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H19ClN4O2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:10.9839
Area:609.376
Solvation:-4.25054
Coulombic:-41.7059
Bond Count [?]
All:33
Single:21
Double:12
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:418.875
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.52
LogP (Chemaxon):3.63

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