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

C24H17BrFN3OS — CID 155555245

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

2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 155555245) has the molecular formula C24H17BrFN3OS and a molecular weight of 494.39 g/mol. Its IUPAC name is 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
• PubChem CID: 155555245
• Molecular Formula: C24H17BrFN3OS
• Molecular Weight: 494.39 g/mol
• Exact Mass: 493.03
• IUPAC Name: 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
• SMILES: Oc1ccccc1C1CC(c2ccc(F)cc2)=NN1c1nc(-c2cccc(Br)c2)cs1
• InChI: InChI=1S/C24H17BrFN3OS/c25-17-5-3-4-16(12-17)21-14-31-24(27-21)29-22(19-6-1-2-7-23(19)30)13-20(28-29)15-8-10-18(26)11-9-15/h1-12,14,22,30H,13H2
• InChIKey: WOKOJJHCUBJDAX-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.39
LogP ≤ 5	6.77
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-(3-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol?

The IUPAC name of 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol (CID 155555245) is 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol.

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

The canonical SMILES for 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol is Oc1ccccc1C1CC(c2ccc(F)cc2)=NN1c1nc(-c2cccc(Br)c2)cs1.

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

The InChIKey is WOKOJJHCUBJDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrFN3OS/c25-17-5-3-4-16(12-17)21-14-31-24(27-21)29-22(19-6-1-2-7-23(19)30)13-20(28-29)15-8-10-18(26)11-9-15/h1-12,14,22,30H,13H2.

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

2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 494.39 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 155555245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).