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Chemical ID: 5982028
Chemical ID:
5982028
Name [?]:
5-(4-fluorophenyl)-N-isobutyl-2-(p-tolyl)pyrazole-3-carboxamide
SMILES [?]:
Cc1ccc(cc1)n2c(cc(n2)c3ccc(cc3)F)C(=O)NCC(C)C
InChi [?]:
InChI=1/C21H22FN3O/c1-14(2)13-23-21(26)20-12-19(16-6-8-17(22)9-7-16)24-25(20)18-10-4-15(3)5-11-18/h4-12,14H,13H2,1-3H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:25,26,1,3,7,14,18,15,17,4,6,10,23,24,2,13,16,5,11,9,20,19,22,12,8,21/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCCCCNCCCNCCCCCCFCONCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s16;s9;d20;s20;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22FN3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9054 |
Area: | 579.218 |
Solvation: | -3.57509 |
Coulombic: | -32.9112 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 351.417 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.12 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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