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Chemical ID: 5987377
Chemical ID:
5987377
Name [?]:
5-(2-chlorophenyl)-2-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide
SMILES [?]:
c1ccc(c(c1)c2cc(n(n2)c3ccc(c(c3)Cl)Cl)C(=O)NCc4ccc(cc4)F)Cl
InChi [?]:
InChI=1/C23H15Cl3FN3O/c24-18-4-2-1-3-17(18)21-12-22(23(31)28-13-14-5-7-15(27)8-6-14)30(29-21)16-9-10-19(25)20(26)11-16/h1-12H,13H2,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,25,29,26,28,13,14,17,8,23,24,27,12,5,4,15,16,7,9,20,31,19,18,30,22,11,10,21/E:(5,6)(7,8)/rA:31nCCCCCCCCCNNCCCCCCClClCONCCCCCCCFCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s16;s15;s9;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H15Cl3FN3O |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9731 |
Area: | 675.716 |
Solvation: | -3.91979 |
Coulombic: | -34.3037 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 474.741 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.18 |
LogP (Chemaxon): | 6.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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