Chemical ID: 4377882

c1ccc(cc1)COC(=O)c2cn(nc2c3ccc(cc3)Br)c4ccccc4
Chemical ID:
4377882
Name [?]:
benzyl 3-(4-bromophenyl)-1-phenyl-pyrazole-4-carboxylate
SMILES [?]:
c1ccc(cc1)COC(=O)c2cn(nc2c3ccc(cc3)Br)c4ccccc4
InChi [?]:
InChI=1/C23H17BrN2O2/c24-19-13-11-18(12-14-19)22-21(15-26(25-22)20-9-5-2-6-10-20)23(27)28-16-17-7-3-1-4-8-17/h1-15H,16H2
InChi Info:
AuxInfo=1/0/N:1,26,2,6,25,27,3,5,24,28,17,21,18,20,12,7,4,16,19,23,11,15,9,22,14,13,10,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:28nCCCCCCCOCOCCNNCCCCCCCBrCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;d11;s12;s13;s11d14;s15;s16;d17;s18;d19;d16s20;s19;s13;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H17BrN2O2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.9417
Area:619.161
Solvation:-2.53732
Coulombic:-28.9121
Bond Count [?]
All:31
Single:19
Double:12
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:433.297
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.38
LogP (Chemaxon):6.2

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Descriptor Annotations

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