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Chemical ID: 5987126
Chemical ID:
5987126
Name [?]:
5-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(p-tolyl)pyrazole-3-carboxamide
SMILES [?]:
Cc1ccc(cc1)n2c(cc(n2)c3ccccc3Cl)C(=O)NCCc4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C27H26ClN3O3/c1-18-8-11-20(12-9-18)31-24(17-23(30-31)21-6-4-5-7-22(21)28)27(32)29-15-14-19-10-13-25(33-2)26(16-19)34-3/h4-13,16-17H,14-15H2,1-3H3,(H,29,32)
InChi Info:
AuxInfo=1/1/N:1,34,32,15,16,14,17,3,7,26,4,6,27,24,23,30,10,2,25,5,13,18,11,9,28,29,20,19,22,12,8,21,33,31/E:(8,9)(11,12)/rA:34nCCCCCCCNCCCNCCCCCCClCONCCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s18;s9;d20;s20;s22;s23;s24;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26ClN3O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2269 |
Area: | 728.136 |
Solvation: | -6.97651 |
Coulombic: | -43.2052 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 475.966 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.93 |
LogP (Chemaxon): | 5.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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