Chemical ID: 6591079

c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Cl)C(=O)OCc4ccc(cc4)Br
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue