Chemical ID: 3987299

c1ccc(cc1)c2c(c(nn2c3ccc(cc3)Br)c4cc(cc(c4)Cl)Cl)C(=O)O
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

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Descriptor Annotations

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