2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol

C24H18BrN3OS — CID 155543836

About 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol

2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 155543836) has the molecular formula C24H18BrN3OS and a molecular weight of 476.40 g/mol. Its IUPAC name is 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol
• PubChem CID: 155543836
• Molecular Formula: C24H18BrN3OS
• Molecular Weight: 476.40 g/mol
• Exact Mass: 475.04
• IUPAC Name: 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol
• SMILES: Oc1ccccc1C1CC(c2ccccc2)=NN1c1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C24H18BrN3OS/c25-18-12-10-17(11-13-18)21-15-30-24(26-21)28-22(19-8-4-5-9-23(19)29)14-20(27-28)16-6-2-1-3-7-16/h1-13,15,22,29H,14H2
• InChIKey: BHSRFQKIXPKIQC-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.40
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol?

The IUPAC name of 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol (CID 155543836) is 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol.

What is the SMILES notation for 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol?

The canonical SMILES for 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol is Oc1ccccc1C1CC(c2ccccc2)=NN1c1nc(-c2ccc(Br)cc2)cs1.

What is the InChIKey of 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol?

The InChIKey is BHSRFQKIXPKIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3OS/c25-18-12-10-17(11-13-18)21-15-30-24(26-21)28-22(19-8-4-5-9-23(19)29)14-20(27-28)16-6-2-1-3-7-16/h1-13,15,22,29H,14H2.

What are the key properties of 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol?

2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 476.40 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 155543836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).