[4-[(1R)-2-hydroxy-1-phenylethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C28H28F3N5O3 — CID 71052026

About [4-[(1R)-2-hydroxy-1-phenylethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[4-[(1R)-2-hydroxy-1-phenylethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 71052026) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is [4-[(1R)-2-hydroxy-1-phenylethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[(1R)-2-hydroxy-1-phenylethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
• PubChem CID: 71052026
• Molecular Formula: C28H28F3N5O3
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.21
• IUPAC Name: [4-[(1R)-2-hydroxy-1-phenylethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
• SMILES: COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](CO)c5ccccc5)CC4)cnn3c(C(F)(F)F)c2C)cc1
• InChI: InChI=1S/C28H28F3N5O3/c1-18-24(20-8-10-21(39-2)11-9-20)33-26-22(16-32-36(26)25(18)28(29,30)31)27(38)35-14-12-34(13-15-35)23(17-37)19-6-4-3-5-7-19/h3-11,16,23,37H,12-15,17H2,1-2H3/t23-/m0/s1
• InChIKey: WPPMEEZSXKPWGX-QHCPKHFHSA-N
• XLogP: 4.22
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-2-hydroxy-1-phenylethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The IUPAC name of [4-[(1R)-2-hydroxy-1-phenylethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 71052026) is [4-[(1R)-2-hydroxy-1-phenylethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

What is the SMILES notation for [4-[(1R)-2-hydroxy-1-phenylethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The canonical SMILES for [4-[(1R)-2-hydroxy-1-phenylethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](CO)c5ccccc5)CC4)cnn3c(C(F)(F)F)c2C)cc1.

What is the InChIKey of [4-[(1R)-2-hydroxy-1-phenylethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The InChIKey is WPPMEEZSXKPWGX-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-18-24(20-8-10-21(39-2)11-9-20)33-26-22(16-32-36(26)25(18)28(29,30)31)27(38)35-14-12-34(13-15-35)23(17-37)19-6-4-3-5-7-19/h3-11,16,23,37H,12-15,17H2,1-2H3/t23-/m0/s1.

What are the key properties of [4-[(1R)-2-hydroxy-1-phenylethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

[4-[(1R)-2-hydroxy-1-phenylethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 539.56 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1R)-2-hydroxy-1-phenylethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 71052026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).