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Chemical ID: 4135519
Chemical ID:
4135519
Name [?]:
3-(4-fluorophenyl)-1-(p-tolyl)pyrazole-4-carbaldehyde
SMILES [?]:
Cc1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)C=O
InChi [?]:
InChI=1/C17H13FN2O/c1-12-2-8-16(9-3-12)20-10-14(11-21)17(19-20)13-4-6-15(18)7-5-13/h2-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,14,18,15,17,4,6,9,20,2,13,10,16,5,11,19,12,8,21/E:(2,3)(4,5)(6,7)(8,9)/rA:21nCCCCCCCNCCCNCCCCCCFCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s16;s10;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13FN2O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.94655 |
Area: | 475.189 |
Solvation: | -3.93319 |
Coulombic: | -16.3793 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 280.296 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.23 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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