N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide

C28H35F2N5O3 — CID 3346303

About N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (PubChem CID 3346303) has the molecular formula C28H35F2N5O3 and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
• PubChem CID: 3346303
• Molecular Formula: C28H35F2N5O3
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.27
• IUPAC Name: N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
• SMILES: COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C28H35F2N5O3/c1-18-8-11-23(19(2)14-18)35-25(16-24(33-35)28(3,4)5)32-26(36)17-34(12-7-13-38-6)27(37)31-20-9-10-21(29)22(30)15-20/h8-11,14-16H,7,12-13,17H2,1-6H3,(H,31,37)(H,32,36)
• InChIKey: WMXSFLSKZOZGGT-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	5.57
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-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (CID 3346303) is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)Nc1ccc(F)c(F)c1.

What is the InChIKey of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?

The InChIKey is WMXSFLSKZOZGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5O3/c1-18-8-11-23(19(2)14-18)35-25(16-24(33-35)28(3,4)5)32-26(36)17-34(12-7-13-38-6)27(37)31-20-9-10-21(29)22(30)15-20/h8-11,14-16H,7,12-13,17H2,1-6H3,(H,31,37)(H,32,36).

What are the key properties of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide has a molecular weight of 527.62 g/mol, XLogP of 5.57, 9 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-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is sourced from PubChem (CID 3346303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).