N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide

C31H43N5O3 — CID 5137581

About N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide

N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide (PubChem CID 5137581) has the molecular formula C31H43N5O3 and a molecular weight of 533.72 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide
• PubChem CID: 5137581
• Molecular Formula: C31H43N5O3
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.34
• IUPAC Name: N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide
• SMILES: CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1ccc(C(C)C)cc1
• InChI: InChI=1S/C31H43N5O3/c1-8-9-10-19-35(30(38)32-24-13-11-23(12-14-24)22(2)3)21-29(37)33-28-20-27(31(4,5)6)34-36(28)25-15-17-26(39-7)18-16-25/h11-18,20,22H,8-10,19,21H2,1-7H3,(H,32,38)(H,33,37)
• InChIKey: CFTDWAHRTDUHBJ-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	6.96
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-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide (CID 5137581) is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide is CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1ccc(C(C)C)cc1.

What is the InChIKey of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide?

The InChIKey is CFTDWAHRTDUHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O3/c1-8-9-10-19-35(30(38)32-24-13-11-23(12-14-24)22(2)3)21-29(37)33-28-20-27(31(4,5)6)34-36(28)25-15-17-26(39-7)18-16-25/h11-18,20,22H,8-10,19,21H2,1-7H3,(H,32,38)(H,33,37).

What are the key properties of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide?

N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide has a molecular weight of 533.72 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide is sourced from PubChem (CID 5137581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).