[4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

C26H28F3N5O2 — CID 3617987

About [4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 3617987) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
• PubChem CID: 3617987
• Molecular Formula: C26H28F3N5O2
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.22
• IUPAC Name: [4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
• SMILES: COc1ccccc1N1CCN(C(=O)c2cnn3c2NC(c2ccc(C)cc2)CC3C(F)(F)F)CC1
• InChI: InChI=1S/C26H28F3N5O2/c1-17-7-9-18(10-8-17)20-15-23(26(27,28)29)34-24(31-20)19(16-30-34)25(35)33-13-11-32(12-14-33)21-5-3-4-6-22(21)36-2/h3-10,16,20,23,31H,11-15H2,1-2H3
• InChIKey: LTCQYGYCSAGPJU-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 3617987) is [4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cnn3c2NC(c2ccc(C)cc2)CC3C(F)(F)F)CC1.

What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The InChIKey is LTCQYGYCSAGPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-17-7-9-18(10-8-17)20-15-23(26(27,28)29)34-24(31-20)19(16-30-34)25(35)33-13-11-32(12-14-33)21-5-3-4-6-22(21)36-2/h3-10,16,20,23,31H,11-15H2,1-2H3.

What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?

[4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 499.54 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 3617987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).