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

C26H32F3N5O2 — CID 4688868

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

[4-(1-adamantyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 4688868) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is [4-(1-adamantyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(1-adamantyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
• PubChem CID: 4688868
• Molecular Formula: C26H32F3N5O2
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.25
• IUPAC Name: [4-(1-adamantyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
• SMILES: O=C(c1cnn2c1NC(c1ccco1)CC2C(F)(F)F)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
• InChI: InChI=1S/C26H32F3N5O2/c27-26(28,29)22-11-20(21-2-1-7-36-21)31-23-19(15-30-34(22)23)24(35)32-3-5-33(6-4-32)25-12-16-8-17(13-25)10-18(9-16)14-25/h1-2,7,15-18,20,22,31H,3-6,8-14H2
• InChIKey: GJWFSOKIKWWODA-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 66.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 4688868) is [4-(1-adamantyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

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

The canonical SMILES for [4-(1-adamantyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c1NC(c1ccco1)CC2C(F)(F)F)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1.

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

The InChIKey is GJWFSOKIKWWODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c27-26(28,29)22-11-20(21-2-1-7-36-21)31-23-19(15-30-34(22)23)24(35)32-3-5-33(6-4-32)25-12-16-8-17(13-25)10-18(9-16)14-25/h1-2,7,15-18,20,22,31H,3-6,8-14H2.

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

[4-(1-adamantyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 503.57 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-adamantyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 4688868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).