N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide

C31H33FN4O3 — CID 3380613

About N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide

N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide (PubChem CID 3380613) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide
• PubChem CID: 3380613
• Molecular Formula: C31H33FN4O3
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.25
• IUPAC Name: N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide
• SMILES: CCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C31H33FN4O3/c1-2-3-10-19-35(31(38)23-39-22-24-11-6-4-7-12-24)21-30(37)33-29-20-28(25-13-8-5-9-14-25)34-36(29)27-17-15-26(32)16-18-27/h4-9,11-18,20H,2-3,10,19,21-23H2,1H3,(H,33,37)
• InChIKey: MZTUWDMDPJAQRM-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide?

The IUPAC name of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide (CID 3380613) is N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide.

What is the SMILES notation for N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide?

The canonical SMILES for N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide is CCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)COCc1ccccc1.

What is the InChIKey of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide?

The InChIKey is MZTUWDMDPJAQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-2-3-10-19-35(31(38)23-39-22-24-11-6-4-7-12-24)21-30(37)33-29-20-28(25-13-8-5-9-14-25)34-36(29)27-17-15-26(32)16-18-27/h4-9,11-18,20H,2-3,10,19,21-23H2,1H3,(H,33,37).

What are the key properties of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide?

N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide has a molecular weight of 528.63 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide is sourced from PubChem (CID 3380613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).