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Chemical ID: 5757879
Chemical ID:
5757879
Name [?]:
1-[(4-bromophenyl)methyl]-3-phenyl-pyrazole-4-carbaldehyde
SMILES [?]:
c1ccc(cc1)c2c(cn(n2)Cc3ccc(cc3)Br)C=O
InChi [?]:
InChI=1/C17H13BrN2O/c18-16-8-6-13(7-9-16)10-20-11-15(12-21)17(19-20)14-4-2-1-3-5-14/h1-9,11-12H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,14,18,15,17,12,9,20,13,4,8,16,7,19,11,10,21/E:(2,3)(4,5)(6,7)(8,9)/rA:21nCCCCCCCCCNNCCCCCCCBrCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;s13;d14;s15;d16;d13s17;s16;s8;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13BrN2O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.43375 |
Area: | 500.26 |
Solvation: | -3.07276 |
Coulombic: | -14.056 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 341.202 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.58 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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