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

C23H20F3N3O3S2 — CID 59631788

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

2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol (PubChem CID 59631788) has the molecular formula C23H20F3N3O3S2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
• PubChem CID: 59631788
• Molecular Formula: C23H20F3N3O3S2
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.09
• IUPAC Name: 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
• SMILES: CC(C)(O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2cnccc2C(F)(F)F)n1
• InChI: InChI=1S/C23H20F3N3O3S2/c1-22(2,30)21-12-17(29(28-21)18-13-27-10-9-16(18)23(24,25)26)20-8-7-19(33-20)14-5-4-6-15(11-14)34(3,31)32/h4-13,30H,1-3H3
• InChIKey: JEZLTQSWPZMJFZ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 85.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol (CID 59631788) is 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol.

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

The canonical SMILES for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2cnccc2C(F)(F)F)n1.

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

The InChIKey is JEZLTQSWPZMJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3S2/c1-22(2,30)21-12-17(29(28-21)18-13-27-10-9-16(18)23(24,25)26)20-8-7-19(33-20)14-5-4-6-15(11-14)34(3,31)32/h4-13,30H,1-3H3.

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

2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol has a molecular weight of 507.56 g/mol, XLogP of 5.31, 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-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59631788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).