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Chemical ID: 3987299
Chemical ID:
3987299
Name [?]:
1-(4-bromophenyl)-3-(3,5-dichlorophenyl)-5-phenyl-pyrazole-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2c(c(nn2c3ccc(cc3)Br)c4cc(cc(c4)Cl)Cl)C(=O)O
InChi [?]:
InChI=1/C22H13BrCl2N2O2/c23-15-6-8-18(9-7-15)27-21(13-4-2-1-3-5-13)19(22(28)29)20(26-27)14-10-16(24)12-17(25)11-14/h1-12H,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,14,16,13,17,20,24,22,4,19,15,21,23,12,8,9,7,27,18,26,25,10,11,28,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(24,25)(28,29)/rA:29nCCCCCCCCCNNCCCCCCBrCCCCCCClClCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;s12;d13;s14;d15;d12s16;s15;s9;s19;d20;s21;d22;d19s23;s23;s21;s8;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H13BrCl2N2O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5238 |
Area: | 630.52 |
Solvation: | -2.23921 |
Coulombic: | -36.4796 |
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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