N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-[(2-methylcyclopropanecarbonyl)amino]benzamide

C27H31FN4O2 — CID 60525442

About N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-[(2-methylcyclopropanecarbonyl)amino]benzamide

N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-[(2-methylcyclopropanecarbonyl)amino]benzamide (PubChem CID 60525442) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-[(2-methylcyclopropanecarbonyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
• PubChem CID: 60525442
• Molecular Formula: C27H31FN4O2
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.24
• IUPAC Name: N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
• SMILES: CC1CC1C(=O)Nc1cccc(C(=O)N(C)CCCCCc2cc(-c3ccc(F)cc3)n[nH]2)c1
• InChI: InChI=1S/C27H31FN4O2/c1-18-15-24(18)26(33)29-22-9-6-7-20(16-22)27(34)32(2)14-5-3-4-8-23-17-25(31-30-23)19-10-12-21(28)13-11-19/h6-7,9-13,16-18,24H,3-5,8,14-15H2,1-2H3,(H,29,33)(H,30,31)
• InChIKey: MJQPNKNEENAZSL-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	5.30
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-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?

The IUPAC name of N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-[(2-methylcyclopropanecarbonyl)amino]benzamide (CID 60525442) is N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-[(2-methylcyclopropanecarbonyl)amino]benzamide.

What is the SMILES notation for N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?

The canonical SMILES for N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-[(2-methylcyclopropanecarbonyl)amino]benzamide is CC1CC1C(=O)Nc1cccc(C(=O)N(C)CCCCCc2cc(-c3ccc(F)cc3)n[nH]2)c1.

What is the InChIKey of N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?

The InChIKey is MJQPNKNEENAZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-18-15-24(18)26(33)29-22-9-6-7-20(16-22)27(34)32(2)14-5-3-4-8-23-17-25(31-30-23)19-10-12-21(28)13-11-19/h6-7,9-13,16-18,24H,3-5,8,14-15H2,1-2H3,(H,29,33)(H,30,31).

What are the key properties of N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?

N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-[(2-methylcyclopropanecarbonyl)amino]benzamide has a molecular weight of 462.57 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-[(2-methylcyclopropanecarbonyl)amino]benzamide is sourced from PubChem (CID 60525442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).