N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide

C28H35FN4O2 — CID 42735418

About N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide

N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide (PubChem CID 42735418) has the molecular formula C28H35FN4O2 and a molecular weight of 478.61 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide
• PubChem CID: 42735418
• Molecular Formula: C28H35FN4O2
• Molecular Weight: 478.61 g/mol
• Exact Mass: 478.27
• IUPAC Name: N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide
• SMILES: CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C28H35FN4O2/c1-6-7-8-16-32(27(35)21-12-14-22(29)15-13-21)19-26(34)30-25-18-24(28(3,4)5)31-33(25)23-11-9-10-20(2)17-23/h9-15,17-18H,6-8,16,19H2,1-5H3,(H,30,34)
• InChIKey: YQZKTFAFNAVDPG-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.61
LogP ≤ 5	5.89
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-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide?

The IUPAC name of N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide (CID 42735418) is N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide.

What is the SMILES notation for N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide?

The canonical SMILES for N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide is CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)c1ccc(F)cc1.

What is the InChIKey of N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide?

The InChIKey is YQZKTFAFNAVDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O2/c1-6-7-8-16-32(27(35)21-12-14-22(29)15-13-21)19-26(34)30-25-18-24(28(3,4)5)31-33(25)23-11-9-10-20(2)17-23/h9-15,17-18H,6-8,16,19H2,1-5H3,(H,30,34).

What are the key properties of N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide?

N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide has a molecular weight of 478.61 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide is sourced from PubChem (CID 42735418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).