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

C30H38F3N5O3 — CID 4917119

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

[4-(1-adamantyl)piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 4917119) has the molecular formula C30H38F3N5O3 and a molecular weight of 573.66 g/mol. Its IUPAC name is [4-(1-adamantyl)piperazin-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-(1-adamantyl)piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 4917119
• Molecular Formula: C30H38F3N5O3
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.29
• IUPAC Name: [4-(1-adamantyl)piperazin-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)N4CCN(C56CC7CC(CC(C7)C5)C6)CC4)cc3N2)cc1OC
• InChI: InChI=1S/C30H38F3N5O3/c1-40-24-4-3-21(12-25(24)41-2)22-13-26(30(31,32)33)38-27(34-22)14-23(35-38)28(39)36-5-7-37(8-6-36)29-15-18-9-19(16-29)11-20(10-18)17-29/h3-4,12,14,18-20,22,26,34H,5-11,13,15-17H2,1-2H3
• InChIKey: AYVCODBACZNFIJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)piperazin-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-(1-adamantyl)piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 4917119) is [4-(1-adamantyl)piperazin-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-(1-adamantyl)piperazin-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-(1-adamantyl)piperazin-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)N4CCN(C56CC7CC(CC(C7)C5)C6)CC4)cc3N2)cc1OC.

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

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

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

[4-(1-adamantyl)piperazin-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 573.66 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-adamantyl)piperazin-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 4917119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).