1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone

C22H31F3N4O — CID 136760260

About 1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone

1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone (PubChem CID 136760260) has the molecular formula C22H31F3N4O and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone.

Molecular Properties

• Compound Name: 1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone
• PubChem CID: 136760260
• Molecular Formula: C22H31F3N4O
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.24
• IUPAC Name: 1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone
• SMILES: CC(C)(C)C1CC(C(F)(F)F)n2nc(C3CCN(C(=O)CC4C=CCC4)C3)cc2N1
• InChI: InChI=1S/C22H31F3N4O/c1-21(2,3)17-12-18(22(23,24)25)29-19(26-17)11-16(27-29)15-8-9-28(13-15)20(30)10-14-6-4-5-7-14/h4,6,11,14-15,17-18,26H,5,7-10,12-13H2,1-3H3
• InChIKey: CPUMKJXKZRGZIE-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone?

The IUPAC name of 1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone (CID 136760260) is 1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone.

What is the SMILES notation for 1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone?

The canonical SMILES for 1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone is CC(C)(C)C1CC(C(F)(F)F)n2nc(C3CCN(C(=O)CC4C=CCC4)C3)cc2N1.

What is the InChIKey of 1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone?

The InChIKey is CPUMKJXKZRGZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O/c1-21(2,3)17-12-18(22(23,24)25)29-19(26-17)11-16(27-29)15-8-9-28(13-15)20(30)10-14-6-4-5-7-14/h4,6,11,14-15,17-18,26H,5,7-10,12-13H2,1-3H3.

What are the key properties of 1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone?

1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone has a molecular weight of 424.51 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone is sourced from PubChem (CID 136760260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).