2-[1-(2-chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol

C23H20ClFN2O3S2 — CID 57458736

About 2-[1-(2-chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol

2-[1-(2-chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (PubChem CID 57458736) has the molecular formula C23H20ClFN2O3S2 and a molecular weight of 491.01 g/mol. Its IUPAC name is 2-[1-(2-chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-(2-chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
• PubChem CID: 57458736
• Molecular Formula: C23H20ClFN2O3S2
• Molecular Weight: 491.01 g/mol
• Exact Mass: 490.06
• IUPAC Name: 2-[1-(2-chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
• SMILES: CC(C)(O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2c(F)cccc2Cl)n1
• InChI: InChI=1S/C23H20ClFN2O3S2/c1-23(2,28)21-13-18(27(26-21)22-16(24)8-5-9-17(22)25)20-11-10-19(31-20)14-6-4-7-15(12-14)32(3,29)30/h4-13,28H,1-3H3
• InChIKey: PKEDRCRTSGUCQW-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.01
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?

The IUPAC name of 2-[1-(2-chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (CID 57458736) is 2-[1-(2-chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.

What is the SMILES notation for 2-[1-(2-chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?

The canonical SMILES for 2-[1-(2-chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2c(F)cccc2Cl)n1.

What is the InChIKey of 2-[1-(2-chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?

The InChIKey is PKEDRCRTSGUCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3S2/c1-23(2,28)21-13-18(27(26-21)22-16(24)8-5-9-17(22)25)20-11-10-19(31-20)14-6-4-7-15(12-14)32(3,29)30/h4-13,28H,1-3H3.

What are the key properties of 2-[1-(2-chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?

2-[1-(2-chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol has a molecular weight of 491.01 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 57458736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).