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Chemical ID: 5982177
Chemical ID:
5982177
Name [?]:
2-(3-chlorophenyl)-5-(4-fluorophenyl)-N-isobutyl-pyrazole-3-carboxamide
SMILES [?]:
CC(C)CNC(=O)c1cc(nn1c2cccc(c2)Cl)c3ccc(cc3)F
InChi [?]:
InChI=1/C20H19ClFN3O/c1-13(2)12-23-20(26)19-11-18(14-6-8-16(22)9-7-14)24-25(19)17-5-3-4-15(21)10-17/h3-11,13H,12H2,1-2H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,3,15,16,14,21,25,22,24,18,9,4,2,20,17,23,13,10,8,6,19,26,5,11,12,7/E:(1,2)(6,7)(8,9)/rA:26nCCCCNCOCCCNNCCCCCCClCCCCCCF/rB:s1;s2;s2;s4;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s17;s10;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClFN3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3483 |
Area: | 592.349 |
Solvation: | -3.4604 |
Coulombic: | -33.3051 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 371.836 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.3 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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