tert-butyl N-[2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]carbamate

C24H28N4O4 — CID 129254362

About tert-butyl N-[2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]carbamate

tert-butyl N-[2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]carbamate (PubChem CID 129254362) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl N-[2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]carbamate
• PubChem CID: 129254362
• Molecular Formula: C24H28N4O4
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.21
• IUPAC Name: tert-butyl N-[2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]carbamate
• SMILES: CC(C)n1nccc1-c1ncccc1COc1cccc(NC(=O)OC(C)(C)C)c1C=O
• InChI: InChI=1S/C24H28N4O4/c1-16(2)28-20(11-13-26-28)22-17(8-7-12-25-22)15-31-21-10-6-9-19(18(21)14-29)27-23(30)32-24(3,4)5/h6-14,16H,15H2,1-5H3,(H,27,30)
• InChIKey: YZSNAGTWMWOXRN-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]carbamate (CID 129254362) is tert-butyl N-[2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]carbamate is CC(C)n1nccc1-c1ncccc1COc1cccc(NC(=O)OC(C)(C)C)c1C=O.

What is the InChIKey of tert-butyl N-[2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]carbamate?

The InChIKey is YZSNAGTWMWOXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-16(2)28-20(11-13-26-28)22-17(8-7-12-25-22)15-31-21-10-6-9-19(18(21)14-29)27-23(30)32-24(3,4)5/h6-14,16H,15H2,1-5H3,(H,27,30).

What are the key properties of tert-butyl N-[2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]carbamate?

tert-butyl N-[2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]carbamate has a molecular weight of 436.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-formyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]carbamate is sourced from PubChem (CID 129254362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).