tert-butyl 4-[3-[4-[difluoro(phosphanyl)methoxy]phenyl]-5-propan-2-ylpyrazol-1-yl]piperidine-1-carboxylate

C23H32F2N3O3P — CID 176921218

About tert-butyl 4-[3-[4-[difluoro(phosphanyl)methoxy]phenyl]-5-propan-2-ylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-[difluoro(phosphanyl)methoxy]phenyl]-5-propan-2-ylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 176921218) has the molecular formula C23H32F2N3O3P and a molecular weight of 467.50 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[difluoro(phosphanyl)methoxy]phenyl]-5-propan-2-ylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-[difluoro(phosphanyl)methoxy]phenyl]-5-propan-2-ylpyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 176921218
• Molecular Formula: C23H32F2N3O3P
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.21
• IUPAC Name: tert-butyl 4-[3-[4-[difluoro(phosphanyl)methoxy]phenyl]-5-propan-2-ylpyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)c1cc(-c2ccc(OC(F)(F)P)cc2)nn1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C23H32F2N3O3P/c1-15(2)20-14-19(16-6-8-18(9-7-16)30-23(24,25)32)26-28(20)17-10-12-27(13-11-17)21(29)31-22(3,4)5/h6-9,14-15,17H,10-13,32H2,1-5H3
• InChIKey: RNMWIGGWZNOCRR-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[difluoro(phosphanyl)methoxy]phenyl]-5-propan-2-ylpyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[4-[difluoro(phosphanyl)methoxy]phenyl]-5-propan-2-ylpyrazol-1-yl]piperidine-1-carboxylate (CID 176921218) is tert-butyl 4-[3-[4-[difluoro(phosphanyl)methoxy]phenyl]-5-propan-2-ylpyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[4-[difluoro(phosphanyl)methoxy]phenyl]-5-propan-2-ylpyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[4-[difluoro(phosphanyl)methoxy]phenyl]-5-propan-2-ylpyrazol-1-yl]piperidine-1-carboxylate is CC(C)c1cc(-c2ccc(OC(F)(F)P)cc2)nn1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[3-[4-[difluoro(phosphanyl)methoxy]phenyl]-5-propan-2-ylpyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is RNMWIGGWZNOCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N3O3P/c1-15(2)20-14-19(16-6-8-18(9-7-16)30-23(24,25)32)26-28(20)17-10-12-27(13-11-17)21(29)31-22(3,4)5/h6-9,14-15,17H,10-13,32H2,1-5H3.

What are the key properties of tert-butyl 4-[3-[4-[difluoro(phosphanyl)methoxy]phenyl]-5-propan-2-ylpyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[4-[difluoro(phosphanyl)methoxy]phenyl]-5-propan-2-ylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 467.50 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-[difluoro(phosphanyl)methoxy]phenyl]-5-propan-2-ylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 176921218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).