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

C24H21F3N2O3S2 — CID 59631707

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

2-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propan-2-ol (PubChem CID 59631707) has the molecular formula C24H21F3N2O3S2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propan-2-ol
• PubChem CID: 59631707
• Molecular Formula: C24H21F3N2O3S2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.09
• IUPAC Name: 2-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propan-2-ol
• SMILES: CC(C)(O)c1ccccc1-n1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1
• InChI: InChI=1S/C24H21F3N2O3S2/c1-23(2,30)17-9-4-5-10-18(17)29-19(14-22(28-29)24(25,26)27)21-12-11-20(33-21)15-7-6-8-16(13-15)34(3,31)32/h4-14,30H,1-3H3
• InChIKey: PDBGHPVLYRIQJZ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propan-2-ol (CID 59631707) is 2-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propan-2-ol.

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

The canonical SMILES for 2-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propan-2-ol is CC(C)(O)c1ccccc1-n1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.

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

The InChIKey is PDBGHPVLYRIQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3S2/c1-23(2,30)17-9-4-5-10-18(17)29-19(14-22(28-29)24(25,26)27)21-12-11-20(33-21)15-7-6-8-16(13-15)34(3,31)32/h4-14,30H,1-3H3.

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

2-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propan-2-ol has a molecular weight of 506.57 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 59631707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).