N-[3-[4-[3-(4-fluorophenyl)-1-propylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide

C27H27FN4O2 — CID 90465241

About N-[3-[4-[3-(4-fluorophenyl)-1-propylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide

N-[3-[4-[3-(4-fluorophenyl)-1-propylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide (PubChem CID 90465241) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[3-[4-[3-(4-fluorophenyl)-1-propylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[3-[4-[3-(4-fluorophenyl)-1-propylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide
• PubChem CID: 90465241
• Molecular Formula: C27H27FN4O2
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.21
• IUPAC Name: N-[3-[4-[3-(4-fluorophenyl)-1-propylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide
• SMILES: CCCn1cc(-c2ccnc(CCCNC(=O)c3ccccc3O)c2)c(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C27H27FN4O2/c1-2-16-32-18-24(26(31-32)19-9-11-21(28)12-10-19)20-13-15-29-22(17-20)6-5-14-30-27(34)23-7-3-4-8-25(23)33/h3-4,7-13,15,17-18,33H,2,5-6,14,16H2,1H3,(H,30,34)
• InChIKey: NRNAHMDIMZFKPS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
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-[3-[4-[3-(4-fluorophenyl)-1-propylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide?

The IUPAC name of N-[3-[4-[3-(4-fluorophenyl)-1-propylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide (CID 90465241) is N-[3-[4-[3-(4-fluorophenyl)-1-propylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide.

What is the SMILES notation for N-[3-[4-[3-(4-fluorophenyl)-1-propylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide?

The canonical SMILES for N-[3-[4-[3-(4-fluorophenyl)-1-propylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide is CCCn1cc(-c2ccnc(CCCNC(=O)c3ccccc3O)c2)c(-c2ccc(F)cc2)n1.

What is the InChIKey of N-[3-[4-[3-(4-fluorophenyl)-1-propylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide?

The InChIKey is NRNAHMDIMZFKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-2-16-32-18-24(26(31-32)19-9-11-21(28)12-10-19)20-13-15-29-22(17-20)6-5-14-30-27(34)23-7-3-4-8-25(23)33/h3-4,7-13,15,17-18,33H,2,5-6,14,16H2,1H3,(H,30,34).

What are the key properties of N-[3-[4-[3-(4-fluorophenyl)-1-propylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide?

N-[3-[4-[3-(4-fluorophenyl)-1-propylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide has a molecular weight of 458.54 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-(4-fluorophenyl)-1-propylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide is sourced from PubChem (CID 90465241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).