Chemical ID: 3987225

c1ccc(cc1)c2c(c(nn2c3ccc(cc3)Br)c4ccncc4)C(=O)O
Chemical ID:
3987225
Name [?]:
1-(4-bromophenyl)-5-phenyl-3-(4-pyridyl)pyrazole-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2c(c(nn2c3ccc(cc3)Br)c4ccncc4)C(=O)O
InChi [?]:
InChI=1/C21H14BrN3O2/c22-16-6-8-17(9-7-16)25-20(15-4-2-1-3-5-15)18(21(26)27)19(24-25)14-10-12-23-13-11-14/h1-13H,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,14,16,13,17,20,24,21,23,19,4,15,12,8,9,7,25,18,22,10,11,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27)/rA:27nCCCCCCCCCNNCCCCCCBrCCCNCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;s12;d13;s14;d15;d12s16;s15;s9;s19;d20;s21;d22;d19s23;s8;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H14BrN3O2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.1619
Area:561.08
Solvation:-2.86509
Coulombic:-39.261
Bond Count [?]
All:30
Single:18
Double:12
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:420.259
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.05
LogP (Chemaxon):3.78

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Descriptor Annotations

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