ChemDB: Chemical Search
Download
Chemical ID: 3987256
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 |
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 |
---|