[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

C26H26F3N5OS — CID 19327295

About [5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19327295) has the molecular formula C26H26F3N5OS and a molecular weight of 513.59 g/mol. Its IUPAC name is [5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
• PubChem CID: 19327295
• Molecular Formula: C26H26F3N5OS
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.18
• IUPAC Name: [5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
• SMILES: CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccccc5C)CC4)cc3n2)s1
• InChI: InChI=1S/C26H26F3N5OS/c1-3-19-8-9-22(36-19)20-14-23(26(27,28)29)34-24(30-20)15-21(31-34)25(35)33-12-10-32(11-13-33)16-18-7-5-4-6-17(18)2/h4-9,14-15H,3,10-13,16H2,1-2H3
• InChIKey: RAWLNIUIPHRVGB-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 53.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (CID 19327295) is [5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccccc5C)CC4)cc3n2)s1.

What is the InChIKey of [5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?

The InChIKey is RAWLNIUIPHRVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5OS/c1-3-19-8-9-22(36-19)20-14-23(26(27,28)29)34-24(30-20)15-21(31-34)25(35)33-12-10-32(11-13-33)16-18-7-5-4-6-17(18)2/h4-9,14-15H,3,10-13,16H2,1-2H3.

What are the key properties of [5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?

[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 513.59 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19327295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).