Chemical ID: 3987277

c1ccc(cc1)c2c(c(nn2c3cccc(c3)Br)c4ccc(c(c4)Cl)Cl)C(=O)O
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

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Descriptor Annotations

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