N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide

C25H29FN4O2 — CID 55976193

About N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide

N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide (PubChem CID 55976193) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide
• PubChem CID: 55976193
• Molecular Formula: C25H29FN4O2
• Molecular Weight: 436.53 g/mol
• Exact Mass: 436.23
• IUPAC Name: N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide
• SMILES: CCC(=O)Nc1cccc(C(=O)N(C)CCCCCc2cc(-c3cccc(F)c3)n[nH]2)c1
• InChI: InChI=1S/C25H29FN4O2/c1-3-24(31)27-21-13-8-10-19(16-21)25(32)30(2)14-6-4-5-12-22-17-23(29-28-22)18-9-7-11-20(26)15-18/h7-11,13,15-17H,3-6,12,14H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: FBUIJEGDSJBTRL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.53
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide?

The IUPAC name of N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide (CID 55976193) is N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide.

What is the SMILES notation for N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide?

The canonical SMILES for N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide is CCC(=O)Nc1cccc(C(=O)N(C)CCCCCc2cc(-c3cccc(F)c3)n[nH]2)c1.

What is the InChIKey of N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide?

The InChIKey is FBUIJEGDSJBTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-3-24(31)27-21-13-8-10-19(16-21)25(32)30(2)14-6-4-5-12-22-17-23(29-28-22)18-9-7-11-20(26)15-18/h7-11,13,15-17H,3-6,12,14H2,1-2H3,(H,27,31)(H,28,29).

What are the key properties of N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide?

N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide has a molecular weight of 436.53 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide is sourced from PubChem (CID 55976193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).