tert-butyl 4-[3-[4-[(E)-1,1-difluorobut-2-enyl]benzoyl]pyrazol-1-yl]piperidine-1-carboxylate

C24H29F2N3O3 — CID 169204824

About tert-butyl 4-[3-[4-[(E)-1,1-difluorobut-2-enyl]benzoyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-[(E)-1,1-difluorobut-2-enyl]benzoyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 169204824) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[(E)-1,1-difluorobut-2-enyl]benzoyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-[(E)-1,1-difluorobut-2-enyl]benzoyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 169204824
• Molecular Formula: C24H29F2N3O3
• Molecular Weight: 445.51 g/mol
• Exact Mass: 445.22
• IUPAC Name: tert-butyl 4-[3-[4-[(E)-1,1-difluorobut-2-enyl]benzoyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: C/C=C/C(F)(F)c1ccc(C(=O)c2ccn(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
• InChI: InChI=1S/C24H29F2N3O3/c1-5-13-24(25,26)18-8-6-17(7-9-18)21(30)20-12-16-29(27-20)19-10-14-28(15-11-19)22(31)32-23(2,3)4/h5-9,12-13,16,19H,10-11,14-15H2,1-4H3/b13-5+
• InChIKey: SQSOZMTZZWMQDU-WLRTZDKTSA-N
• XLogP: 5.35
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[(E)-1,1-difluorobut-2-enyl]benzoyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[4-[(E)-1,1-difluorobut-2-enyl]benzoyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 169204824) is tert-butyl 4-[3-[4-[(E)-1,1-difluorobut-2-enyl]benzoyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[4-[(E)-1,1-difluorobut-2-enyl]benzoyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[4-[(E)-1,1-difluorobut-2-enyl]benzoyl]pyrazol-1-yl]piperidine-1-carboxylate is C/C=C/C(F)(F)c1ccc(C(=O)c2ccn(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.

What is the InChIKey of tert-butyl 4-[3-[4-[(E)-1,1-difluorobut-2-enyl]benzoyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is SQSOZMTZZWMQDU-WLRTZDKTSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-5-13-24(25,26)18-8-6-17(7-9-18)21(30)20-12-16-29(27-20)19-10-14-28(15-11-19)22(31)32-23(2,3)4/h5-9,12-13,16,19H,10-11,14-15H2,1-4H3/b13-5+.

What are the key properties of tert-butyl 4-[3-[4-[(E)-1,1-difluorobut-2-enyl]benzoyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[4-[(E)-1,1-difluorobut-2-enyl]benzoyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 445.51 g/mol, XLogP of 5.35, 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-[(E)-1,1-difluorobut-2-enyl]benzoyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 169204824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).