N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide

C28H35FN4O2 — CID 3524886

About N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide (PubChem CID 3524886) has the molecular formula C28H35FN4O2 and a molecular weight of 478.61 g/mol. Its IUPAC name is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide.

Molecular Properties

• Compound Name: N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide
• PubChem CID: 3524886
• Molecular Formula: C28H35FN4O2
• Molecular Weight: 478.61 g/mol
• Exact Mass: 478.27
• IUPAC Name: N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide
• SMILES: CCCCCC(=O)N(CCCCC)CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1
• InChI: InChI=1S/C28H35FN4O2/c1-3-5-8-14-28(35)32(19-11-6-4-2)21-27(34)30-26-20-25(22-12-9-7-10-13-22)31-33(26)24-17-15-23(29)16-18-24/h7,9-10,12-13,15-18,20H,3-6,8,11,14,19,21H2,1-2H3,(H,30,34)
• InChIKey: DWWNNUGRIIOXNV-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide (CID 3524886) is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide.

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

The canonical SMILES for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide is CCCCCC(=O)N(CCCCC)CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1.

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

The InChIKey is DWWNNUGRIIOXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O2/c1-3-5-8-14-28(35)32(19-11-6-4-2)21-27(34)30-26-20-25(22-12-9-7-10-13-22)31-33(26)24-17-15-23(29)16-18-24/h7,9-10,12-13,15-18,20H,3-6,8,11,14,19,21H2,1-2H3,(H,30,34).

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

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide has a molecular weight of 478.61 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide is sourced from PubChem (CID 3524886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).