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

C31H27ClF3N5O2S2 — CID 59631863

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

1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 59631863) has the molecular formula C31H27ClF3N5O2S2 and a molecular weight of 658.17 g/mol. Its IUPAC name is 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

• Compound Name: 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
• PubChem CID: 59631863
• Molecular Formula: C31H27ClF3N5O2S2
• Molecular Weight: 658.17 g/mol
• Exact Mass: 657.12
• IUPAC Name: 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
• SMILES: CS(=O)(=O)c1cccc(-c2ccc(-c3cc(CN4CCN(c5ccc(C(F)(F)F)cn5)CC4)nn3-c3ccccc3Cl)s2)c1
• InChI: InChI=1S/C31H27ClF3N5O2S2/c1-44(41,42)24-6-4-5-21(17-24)28-10-11-29(43-28)27-18-23(37-40(27)26-8-3-2-7-25(26)32)20-38-13-15-39(16-14-38)30-12-9-22(19-36-30)31(33,34)35/h2-12,17-19H,13-16,20H2,1H3
• InChIKey: CDXHCHTZFCKGAX-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 71.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.17
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 59631863) is 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

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

The canonical SMILES for 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(CN4CCN(c5ccc(C(F)(F)F)cn5)CC4)nn3-c3ccccc3Cl)s2)c1.

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

The InChIKey is CDXHCHTZFCKGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N5O2S2/c1-44(41,42)24-6-4-5-21(17-24)28-10-11-29(43-28)27-18-23(37-40(27)26-8-3-2-7-25(26)32)20-38-13-15-39(16-14-38)30-12-9-22(19-36-30)31(33,34)35/h2-12,17-19H,13-16,20H2,1H3.

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

1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 658.17 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 59631863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).