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Chemical ID: 5985186
Chemical ID:
5985186
Name [?]:
2-(2-chlorophenyl)-5-(4-fluorophenyl)-N-(4-pyridylmethyl)pyrazole-3-carboxamide
SMILES [?]:
c1ccc(c(c1)n2c(cc(n2)c3ccc(cc3)F)C(=O)NCc4ccncc4)Cl
InChi [?]:
InChI=1/C22H16ClFN4O/c23-18-3-1-2-4-20(18)28-21(22(29)26-14-15-9-11-25-12-10-15)13-19(27-28)16-5-7-17(24)8-6-16/h1-13H,14H2,(H,26,29)
InChi Info:
AuxInfo=1/1/N:2,1,3,6,13,17,14,16,24,28,25,27,9,22,23,12,15,4,10,5,8,19,29,18,26,21,11,7,20/E:(5,6)(7,8)(9,10)(11,12)/rA:29nCCCCCCNCCCNCCCCCCFCONCCCCNCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;s7d10;s10;s12;d13;s14;d15;d12s16;s15;s8;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16ClFN4O |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4784 |
Area: | 579.238 |
Solvation: | -4.00257 |
Coulombic: | -37.8494 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 406.84 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.68 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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