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Chemical ID: 5981545
Chemical ID:
5981545
Name [?]:
2-(3,4-dichlorophenyl)-N-hexyl-5-phenyl-pyrazole-3-carboxamide
SMILES [?]:
CCCCCCNC(=O)c1cc(nn1c2ccc(c(c2)Cl)Cl)c3ccccc3
InChi [?]:
InChI=1/C22H23Cl2N3O/c1-2-3-4-8-13-25-22(28)21-15-20(16-9-6-5-7-10-16)26-27(21)17-11-12-18(23)19(24)14-17/h5-7,9-12,14-15H,2-4,8,13H2,1H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,26,25,27,5,24,28,16,17,6,20,11,23,15,18,19,12,10,8,22,21,7,13,14,9/E:(6,7)(9,10)/rA:28nCCCCCCNCOCCCNNCCCCCCClClCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s19;s18;s12;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23Cl2N3O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.3275 |
Area: | 672.093 |
Solvation: | -2.4748 |
Coulombic: | -31.2168 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 416.343 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.17 |
LogP (Chemaxon): | 5.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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