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

C25H21N3O2S — CID 155535749

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

2-[5-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 155535749) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[5-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-3-yl]phenol
• PubChem CID: 155535749
• Molecular Formula: C25H21N3O2S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.14
• IUPAC Name: 2-[5-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-3-yl]phenol
• SMILES: COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccccc3O)C2)cc1
• InChI: InChI=1S/C25H21N3O2S/c1-30-19-13-11-18(12-14-19)21-15-23(20-9-5-6-10-24(20)29)28(27-21)25-26-22(16-31-25)17-7-3-2-4-8-17/h2-14,16,23,29H,15H2,1H3
• InChIKey: BBTNLAWYSZPTDU-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 57.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-3-yl]phenol (CID 155535749) is 2-[5-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-3-yl]phenol.

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

The canonical SMILES for 2-[5-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-3-yl]phenol is COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccccc3O)C2)cc1.

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

The InChIKey is BBTNLAWYSZPTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-30-19-13-11-18(12-14-19)21-15-23(20-9-5-6-10-24(20)29)28(27-21)25-26-22(16-31-25)17-7-3-2-4-8-17/h2-14,16,23,29H,15H2,1H3.

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

2-[5-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 427.53 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 155535749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).