Chemical ID: 3987256

c1ccc(cc1)c2c(c(nn2c3cccc(c3)Br)c4ccc(cc4)Cl)C(=O)O
Chemical ID:
3987256
Name [?]:
1-(3-bromophenyl)-3-(4-chlorophenyl)-5-phenyl-pyrazole-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2c(c(nn2c3cccc(c3)Br)c4ccc(cc4)Cl)C(=O)O
InChi [?]:
InChI=1/C22H14BrClN2O2/c23-16-7-4-8-18(13-16)26-21(15-5-2-1-3-6-15)19(22(27)28)20(25-26)14-9-11-17(24)12-10-14/h1-13H,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,3,5,15,13,20,24,21,23,17,19,4,16,22,12,8,9,7,26,18,25,10,11,27,28/E:(2,3)(5,6)(9,10)(11,12)(27,28)/rA:28nCCCCCCCCCNNCCCCCCBrCCCCCCClCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;s12;d13;s14;d15;d12s16;s16;s9;s19;d20;s21;d22;d19s23;s22;s8;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H14BrClN2O2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.753
Area:598.354
Solvation:-2.20579
Coulombic:-36.8528
Bond Count [?]
All:31
Single:19
Double:12
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:453.716
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.93
LogP (Chemaxon):6.36

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Descriptor Annotations

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