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Chemical ID: 4377882
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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