ChemDB: Chemical Search
Download
Chemical ID: 6591079
Chemical ID:
6591079
Name [?]:
(4-bromophenyl)methyl 3-(4-chlorophenyl)-1-phenyl-pyrazole-4-carboxylate
SMILES [?]:
c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Cl)C(=O)OCc4ccc(cc4)Br
InChi [?]:
InChI=1/C23H16BrClN2O2/c24-18-10-6-16(7-11-18)15-29-23(28)21-14-27(20-4-2-1-3-5-20)26-22(21)17-8-12-19(25)13-9-17/h1-14H,15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,24,28,13,17,25,27,14,16,8,22,23,12,26,15,4,9,10,19,29,18,11,7,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCNCCCNCCCCCCClCOOCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s10;s12;d13;s14;d15;d12s16;s15;s9;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16BrClN2O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.778 |
Area: | 657.831 |
Solvation: | -2.66777 |
Coulombic: | -28.8488 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 467.742 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.0 |
LogP (Chemaxon): | 6.72 |
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 |
---|