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Chemical ID: 5985102
Chemical ID:
5985102
Name [?]:
2-(2,4-dimethylphenyl)-5-(3,4-dimethylphenyl)-N-pentyl-pyrazole-3-carboxamide
SMILES [?]:
CCCCCNC(=O)c1cc(nn1c2ccc(cc2C)C)c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C25H31N3O/c1-6-7-8-13-26-25(29)24-16-22(21-11-10-18(3)19(4)15-21)27-28(24)23-12-9-17(2)14-20(23)5/h9-12,14-16H,6-8,13H2,1-5H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,21,29,28,20,2,3,4,16,24,23,15,5,18,27,10,17,25,26,19,22,11,14,9,7,6,12,13,8/rA:29nCCCCCNCOCCCNNCCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s19;s17;s11;s22;d23;s24;d25;d22s26;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H31N3O |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0405 |
Area: | 645.88 |
Solvation: | -2.10652 |
Coulombic: | -30.6447 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 389.533 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.89 |
LogP (Chemaxon): | 6.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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