2-bromo-6-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol

C25H21BrCl3N5OS — CID 135924263

About 2-bromo-6-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol

2-bromo-6-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol (PubChem CID 135924263) has the molecular formula C25H21BrCl3N5OS and a molecular weight of 625.81 g/mol. Its IUPAC name is 2-bromo-6-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol.

Molecular Properties

• Compound Name: 2-bromo-6-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol
• PubChem CID: 135924263
• Molecular Formula: C25H21BrCl3N5OS
• Molecular Weight: 625.81 g/mol
• Exact Mass: 622.97
• IUPAC Name: 2-bromo-6-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol
• SMILES: CCCCc1nc(Cl)c(C2CC(c3cc(Cl)cc(Br)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1
• InChI: InChI=1S/C25H21BrCl3N5OS/c1-2-3-4-21-31-22(24(29)32-21)20-11-18(16-9-15(28)10-17(26)23(16)35)33-34(20)25-30-19(12-36-25)13-5-7-14(27)8-6-13/h5-10,12,20,35H,2-4,11H2,1H3,(H,31,32)
• InChIKey: DNJGQNQXJCHPIQ-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 77.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.81
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol?

The IUPAC name of 2-bromo-6-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol (CID 135924263) is 2-bromo-6-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol.

What is the SMILES notation for 2-bromo-6-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol?

The canonical SMILES for 2-bromo-6-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol is CCCCc1nc(Cl)c(C2CC(c3cc(Cl)cc(Br)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1.

What is the InChIKey of 2-bromo-6-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol?

The InChIKey is DNJGQNQXJCHPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrCl3N5OS/c1-2-3-4-21-31-22(24(29)32-21)20-11-18(16-9-15(28)10-17(26)23(16)35)33-34(20)25-30-19(12-36-25)13-5-7-14(27)8-6-13/h5-10,12,20,35H,2-4,11H2,1H3,(H,31,32).

What are the key properties of 2-bromo-6-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol?

2-bromo-6-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol has a molecular weight of 625.81 g/mol, XLogP of 8.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-4-chlorophenol is sourced from PubChem (CID 135924263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).