ChemDB: Chemical Search
Download
Chemical ID: 3987225
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|