N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide

C28H35ClFN5O3 — CID 3585122

About N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide

N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide (PubChem CID 3585122) has the molecular formula C28H35ClFN5O3 and a molecular weight of 544.07 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide
• PubChem CID: 3585122
• Molecular Formula: C28H35ClFN5O3
• Molecular Weight: 544.07 g/mol
• Exact Mass: 543.24
• IUPAC Name: N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide
• SMILES: CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C28H35ClFN5O3/c1-6-7-8-15-34(27(37)31-19-9-14-23(30)22(29)16-19)18-26(36)32-25-17-24(28(2,3)4)33-35(25)20-10-12-21(38-5)13-11-20/h9-14,16-17H,6-8,15,18H2,1-5H3,(H,31,37)(H,32,36)
• InChIKey: NGWNYIBGZPZJOJ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.07
LogP ≤ 5	6.63
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-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide (CID 3585122) is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide is CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide?

The InChIKey is NGWNYIBGZPZJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN5O3/c1-6-7-8-15-34(27(37)31-19-9-14-23(30)22(29)16-19)18-26(36)32-25-17-24(28(2,3)4)33-35(25)20-10-12-21(38-5)13-11-20/h9-14,16-17H,6-8,15,18H2,1-5H3,(H,31,37)(H,32,36).

What are the key properties of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide?

N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide has a molecular weight of 544.07 g/mol, XLogP of 6.63, 10 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-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide is sourced from PubChem (CID 3585122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).