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

C30H39F3N5O3+ — CID 3670883

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

[4-(2-adamantyl)piperazin-4-ium-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 3670883) has the molecular formula C30H39F3N5O3+ and a molecular weight of 574.67 g/mol. Its IUPAC name is [4-(2-adamantyl)piperazin-4-ium-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-adamantyl)piperazin-4-ium-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 3670883
• Molecular Formula: C30H39F3N5O3+
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.30
• IUPAC Name: [4-(2-adamantyl)piperazin-4-ium-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
• SMILES: COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CC[NH+](C5C6CC7CC(C6)CC5C7)CC4)cc3N2)cc1OC
• InChI: InChI=1S/C30H38F3N5O3/c1-40-24-4-3-19(14-25(24)41-2)22-15-26(30(31,32)33)38-27(34-22)16-23(35-38)29(39)37-7-5-36(6-8-37)28-20-10-17-9-18(12-20)13-21(28)11-17/h3-4,14,16-18,20-22,26,28,34H,5-13,15H2,1-2H3/p+1
• InChIKey: COUQSWZIKUJZCY-UHFFFAOYSA-O
• XLogP: 3.73
• TPSA: 73.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-(2-adamantyl)piperazin-4-ium-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 3670883) is [4-(2-adamantyl)piperazin-4-ium-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

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

The canonical SMILES for [4-(2-adamantyl)piperazin-4-ium-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CC[NH+](C5C6CC7CC(C6)CC5C7)CC4)cc3N2)cc1OC.

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

The InChIKey is COUQSWZIKUJZCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38F3N5O3/c1-40-24-4-3-19(14-25(24)41-2)22-15-26(30(31,32)33)38-27(34-22)16-23(35-38)29(39)37-7-5-36(6-8-37)28-20-10-17-9-18(12-20)13-21(28)11-17/h3-4,14,16-18,20-22,26,28,34H,5-13,15H2,1-2H3/p+1.

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

[4-(2-adamantyl)piperazin-4-ium-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 574.67 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-adamantyl)piperazin-4-ium-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 3670883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).