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Chemical ID: 7245311
Chemical ID:
7245311
Name [?]:
1-(o-tolyl)-3-phenyl-pyrazole-4-carbaldehyde
SMILES [?]:
Cc1ccccc1n2cc(c(n2)c3ccccc3)C=O
InChi [?]:
InChI=1/C17H14N2O/c1-13-7-5-6-10-16(13)19-11-15(12-20)17(18-19)14-8-3-2-4-9-14/h2-12H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,4,5,3,14,18,6,9,19,2,13,10,7,11,12,8,20/E:(3,4)(8,9)/rA:20nCCCCCCCNCCCNCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s10;d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2O |
All Atoms: | 34 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.70349 |
Area: | 460.911 |
Solvation: | -2.81927 |
Coulombic: | -13.9013 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 262.306 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.86 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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