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Chemical ID: 5986125
Chemical ID:
5986125
Name [?]:
5-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-N-phenethyl-pyrazole-3-carboxamide
SMILES [?]:
COc1ccc(cc1)n2c(cc(n2)c3ccc(cc3OC)OC)C(=O)NCCc4ccccc4
InChi [?]:
InChI=1/C27H27N3O4/c1-32-21-11-9-20(10-12-21)30-25(27(31)28-16-15-19-7-5-4-6-8-19)18-24(29-30)23-14-13-22(33-2)17-26(23)34-3/h4-14,17-18H,15-16H2,1-3H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,23,21,32,31,33,30,34,5,7,4,8,16,15,28,27,18,11,29,6,3,17,14,12,10,19,24,26,13,9,25,2,22,20/E:(5,6)(7,8)(9,10)(11,12)/rA:34nCOCCCCCCNCCCNCCCCCCOCOCCONCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s19;s20;s17;s22;s10;d24;s24;s26;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N3O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.558 |
Area: | 722.77 |
Solvation: | -7.51126 |
Coulombic: | -49.321 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 457.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.05 |
LogP (Chemaxon): | 4.02 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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