[2-(2-hydroxy-5-methylpyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H22F3N5O3 — CID 142798918

About [2-(2-hydroxy-5-methylpyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[2-(2-hydroxy-5-methylpyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 142798918) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is [2-(2-hydroxy-5-methylpyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

• Compound Name: [2-(2-hydroxy-5-methylpyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• PubChem CID: 142798918
• Molecular Formula: C23H22F3N5O3
• Molecular Weight: 473.46 g/mol
• Exact Mass: 473.17
• IUPAC Name: [2-(2-hydroxy-5-methylpyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• SMILES: Cc1cc(-c2ccccc2C(=O)N2C3CCC2C(COc2nccc(C(F)(F)F)n2)C3)n(O)n1
• InChI: InChI=1S/C23H22F3N5O3/c1-13-10-19(31(33)29-13)16-4-2-3-5-17(16)21(32)30-15-6-7-18(30)14(11-15)12-34-22-27-9-8-20(28-22)23(24,25)26/h2-5,8-10,14-15,18,33H,6-7,11-12H2,1H3
• InChIKey: XAASCBRSRDYXMA-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.46
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxy-5-methylpyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The IUPAC name of [2-(2-hydroxy-5-methylpyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 142798918) is [2-(2-hydroxy-5-methylpyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

What is the SMILES notation for [2-(2-hydroxy-5-methylpyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The canonical SMILES for [2-(2-hydroxy-5-methylpyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cc(-c2ccccc2C(=O)N2C3CCC2C(COc2nccc(C(F)(F)F)n2)C3)n(O)n1.

What is the InChIKey of [2-(2-hydroxy-5-methylpyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The InChIKey is XAASCBRSRDYXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-13-10-19(31(33)29-13)16-4-2-3-5-17(16)21(32)30-15-6-7-18(30)14(11-15)12-34-22-27-9-8-20(28-22)23(24,25)26/h2-5,8-10,14-15,18,33H,6-7,11-12H2,1H3.

What are the key properties of [2-(2-hydroxy-5-methylpyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

[2-(2-hydroxy-5-methylpyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 473.46 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-hydroxy-5-methylpyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 142798918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).