3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C27H25FN6O4S — CID 172616071

About 3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 172616071) has the molecular formula C27H25FN6O4S and a molecular weight of 548.60 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
• PubChem CID: 172616071
• Molecular Formula: C27H25FN6O4S
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.16
• IUPAC Name: 3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
• SMILES: Cn1ccc(CS(=O)(=O)c2ccc(C(=O)NCCCc3cn[nH]c3)cc2-c2cc(-c3ccc(F)cc3)on2)n1
• InChI: InChI=1S/C27H25FN6O4S/c1-34-12-10-22(32-34)17-39(36,37)26-9-6-20(27(35)29-11-2-3-18-15-30-31-16-18)13-23(26)24-14-25(38-33-24)19-4-7-21(28)8-5-19/h4-10,12-16H,2-3,11,17H2,1H3,(H,29,35)(H,30,31)
• InChIKey: NWMHPBIBYDPUCE-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 135.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The IUPAC name of 3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 172616071) is 3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

What is the SMILES notation for 3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The canonical SMILES for 3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is Cn1ccc(CS(=O)(=O)c2ccc(C(=O)NCCCc3cn[nH]c3)cc2-c2cc(-c3ccc(F)cc3)on2)n1.

What is the InChIKey of 3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The InChIKey is NWMHPBIBYDPUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O4S/c1-34-12-10-22(32-34)17-39(36,37)26-9-6-20(27(35)29-11-2-3-18-15-30-31-16-18)13-23(26)24-14-25(38-33-24)19-4-7-21(28)8-5-19/h4-10,12-16H,2-3,11,17H2,1H3,(H,29,35)(H,30,31).

What are the key properties of 3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 548.60 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 172616071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).