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

C24H22F3N3O3S2 — CID 59631973

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

2-[5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol (PubChem CID 59631973) has the molecular formula C24H22F3N3O3S2 and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-[5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
• PubChem CID: 59631973
• Molecular Formula: C24H22F3N3O3S2
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.11
• IUPAC Name: 2-[5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
• SMILES: Cc1cc(-c2cccc(S(C)(=O)=O)c2)sc1-c1cc(C(C)(C)O)nn1-c1cnccc1C(F)(F)F
• InChI: InChI=1S/C24H22F3N3O3S2/c1-14-10-20(15-6-5-7-16(11-15)35(4,32)33)34-22(14)18-12-21(23(2,3)31)29-30(18)19-13-28-9-8-17(19)24(25,26)27/h5-13,31H,1-4H3
• InChIKey: ZWPSQBNCLDEGEY-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 85.08 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	521.59
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol (CID 59631973) is 2-[5-[3-methyl-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-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol?

The canonical SMILES for 2-[5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol is Cc1cc(-c2cccc(S(C)(=O)=O)c2)sc1-c1cc(C(C)(C)O)nn1-c1cnccc1C(F)(F)F.

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

The InChIKey is ZWPSQBNCLDEGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3S2/c1-14-10-20(15-6-5-7-16(11-15)35(4,32)33)34-22(14)18-12-21(23(2,3)31)29-30(18)19-13-28-9-8-17(19)24(25,26)27/h5-13,31H,1-4H3.

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

2-[5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol has a molecular weight of 521.59 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59631973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).