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Chemical ID: 3987277
Chemical ID:
3987277
Name [?]:
1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5-phenyl-pyrazole-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2c(c(nn2c3cccc(c3)Br)c4ccc(c(c4)Cl)Cl)C(=O)O
InChi [?]:
InChI=1/C22H13BrCl2N2O2/c23-15-7-4-8-16(12-15)27-21(13-5-2-1-3-6-13)19(22(28)29)20(26-27)14-9-10-17(24)18(25)11-14/h1-12H,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,3,5,15,13,20,21,24,17,4,19,16,12,22,23,8,9,7,27,18,26,25,10,11,28,29/E:(2,3)(5,6)(28,29)/rA:29nCCCCCCCCCNNCCCCCCBrCCCCCCClClCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;s12;d13;s14;d15;d12s16;s16;s9;s19;d20;s21;d22;d19s23;s23;s22;s8;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H13BrCl2N2O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3491 |
Area: | 625.586 |
Solvation: | -2.29059 |
Coulombic: | -36.7658 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 488.16 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.55 |
LogP (Chemaxon): | 6.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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