Chemical ID: 5757879

c1ccc(cc1)c2c(cn(n2)Cc3ccc(cc3)Br)C=O
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

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