[4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C29H34F2N5O2+ — CID 4748035

About [4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 4748035) has the molecular formula C29H34F2N5O2+ and a molecular weight of 522.62 g/mol. Its IUPAC name is [4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
• PubChem CID: 4748035
• Molecular Formula: C29H34F2N5O2+
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.27
• IUPAC Name: [4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
• SMILES: COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CC[NH+](C5C6CC7CC(C6)CC5C7)CC4)c3n2)cc1
• InChI: InChI=1S/C29H33F2N5O2/c1-38-22-4-2-19(3-5-22)24-15-25(27(30)31)36-28(33-24)23(16-32-36)29(37)35-8-6-34(7-9-35)26-20-11-17-10-18(13-20)14-21(26)12-17/h2-5,15-18,20-21,26-27H,6-14H2,1H3/p+1
• InChIKey: NBFXLNKWDSGANU-UHFFFAOYSA-O
• XLogP: 3.51
• TPSA: 64.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The IUPAC name of [4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 4748035) is [4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

What is the SMILES notation for [4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The canonical SMILES for [4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CC[NH+](C5C6CC7CC(C6)CC5C7)CC4)c3n2)cc1.

What is the InChIKey of [4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The InChIKey is NBFXLNKWDSGANU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H33F2N5O2/c1-38-22-4-2-19(3-5-22)24-15-25(27(30)31)36-28(33-24)23(16-32-36)29(37)35-8-6-34(7-9-35)26-20-11-17-10-18(13-20)14-21(26)12-17/h2-5,15-18,20-21,26-27H,6-14H2,1H3/p+1.

What are the key properties of [4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

[4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 522.62 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 4748035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).