3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole

C21H15BrCl2N2 — CID 46502754

IUPAC3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole
SMILESClc1ccc(C2=NN(c3ccccc3Cl)C(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C21H15BrCl2N2/c22-16-9-5-15(6-10-16)21-13-19(14-7-11-17(23)12-8-14)25-26(21)20-4-2-1-3-18(20)24/h1-12,21H,13H2
InChIKeyWGOXKSRNZVWHKS-UHFFFAOYSA-N
MW446.18 g/mol
LogP7.11
Rot. Bonds3

About 3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole

3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole (PubChem CID 46502754) has the molecular formula C21H15BrCl2N2 and a molecular weight of 446.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole
PubChem CID46502754
Molecular FormulaC21H15BrCl2N2
Molecular Weight446.18 g/mol
Exact Mass443.98
IUPAC Name3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole
SMILESClc1ccc(C2=NN(c3ccccc3Cl)C(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C21H15BrCl2N2/c22-16-9-5-15(6-10-16)21-13-19(14-7-11-17(23)12-8-14)25-26(21)20-4-2-1-3-18(20)24/h1-12,21H,13H2
InChIKeyWGOXKSRNZVWHKS-UHFFFAOYSA-N
XLogP7.11
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.18
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole?
The IUPAC name of 3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole (CID 46502754) is 3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole is Clc1ccc(C2=NN(c3ccccc3Cl)C(c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole?
The InChIKey is WGOXKSRNZVWHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrCl2N2/c22-16-9-5-15(6-10-16)21-13-19(14-7-11-17(23)12-8-14)25-26(21)20-4-2-1-3-18(20)24/h1-12,21H,13H2.
What are the key properties of 3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole?
3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole has a molecular weight of 446.18 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 46502754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).