2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-2,5-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol

C24H24F3N3O3S2 — CID 90852911

About 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-2,5-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol

2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-2,5-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol (PubChem CID 90852911) has the molecular formula C24H24F3N3O3S2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-2,5-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-2,5-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol
• PubChem CID: 90852911
• Molecular Formula: C24H24F3N3O3S2
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.12
• IUPAC Name: 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-2,5-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol
• SMILES: CC1C=C(C(F)(F)F)C(n2nc(C(C)(C)O)cc2-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)C=N1
• InChI: InChI=1S/C24H24F3N3O3S2/c1-14-10-17(24(25,26)27)19(13-28-14)30-18(12-22(29-30)23(2,3)31)21-9-8-20(34-21)15-6-5-7-16(11-15)35(4,32)33/h5-14,19,31H,1-4H3
• InChIKey: GQAAYXRJIZZDBA-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 84.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-2,5-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol?

The IUPAC name of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-2,5-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol (CID 90852911) is 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-2,5-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-2,5-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol?

The canonical SMILES for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-2,5-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol is CC1C=C(C(F)(F)F)C(n2nc(C(C)(C)O)cc2-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)C=N1.

What is the InChIKey of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-2,5-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol?

The InChIKey is GQAAYXRJIZZDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3S2/c1-14-10-17(24(25,26)27)19(13-28-14)30-18(12-22(29-30)23(2,3)31)21-9-8-20(34-21)15-6-5-7-16(11-15)35(4,32)33/h5-14,19,31H,1-4H3.

What are the key properties of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-2,5-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol?

2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-2,5-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol has a molecular weight of 523.60 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-2,5-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 90852911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).