4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole

C25H18BrClFN3OS — CID 4129722

About 4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole

4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole (PubChem CID 4129722) has the molecular formula C25H18BrClFN3OS and a molecular weight of 542.86 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
• PubChem CID: 4129722
• Molecular Formula: C25H18BrClFN3OS
• Molecular Weight: 542.86 g/mol
• Exact Mass: 541.00
• IUPAC Name: 4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
• SMILES: COc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc(Cl)cc3)C2)cc1F
• InChI: InChI=1S/C25H18BrClFN3OS/c1-32-24-11-6-17(12-20(24)28)21-13-23(16-4-9-19(27)10-5-16)31(30-21)25-29-22(14-33-25)15-2-7-18(26)8-3-15/h2-12,14,23H,13H2,1H3
• InChIKey: BSURBWMAXUUCTG-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 37.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.86
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?

The IUPAC name of 4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole (CID 4129722) is 4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole.

What is the SMILES notation for 4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?

The canonical SMILES for 4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole is COc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc(Cl)cc3)C2)cc1F.

What is the InChIKey of 4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?

The InChIKey is BSURBWMAXUUCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrClFN3OS/c1-32-24-11-6-17(12-20(24)28)21-13-23(16-4-9-19(27)10-5-16)31(30-21)25-29-22(14-33-25)15-2-7-18(26)8-3-15/h2-12,14,23H,13H2,1H3.

What are the key properties of 4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?

4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole has a molecular weight of 542.86 g/mol, XLogP of 7.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 4129722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).