N-acetyl-2-amino-N-[3-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]propyl]-3-(4-hydroxyphenyl)propanamide

C32H38N6O3 — CID 22385835

About N-acetyl-2-amino-N-[3-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]propyl]-3-(4-hydroxyphenyl)propanamide

N-acetyl-2-amino-N-[3-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]propyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 22385835) has the molecular formula C32H38N6O3 and a molecular weight of 554.70 g/mol. Its IUPAC name is N-acetyl-2-amino-N-[3-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]propyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-acetyl-2-amino-N-[3-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]propyl]-3-(4-hydroxyphenyl)propanamide
• PubChem CID: 22385835
• Molecular Formula: C32H38N6O3
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.30
• IUPAC Name: N-acetyl-2-amino-N-[3-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]propyl]-3-(4-hydroxyphenyl)propanamide
• SMILES: CC(=O)N(CCCNc1cc(-c2ccncc2)nn1-c1ccc(C(C)(C)C)cc1)C(=O)C(N)Cc1ccc(O)cc1
• InChI: InChI=1S/C32H38N6O3/c1-22(39)37(31(41)28(33)20-23-6-12-27(40)13-7-23)19-5-16-35-30-21-29(24-14-17-34-18-15-24)36-38(30)26-10-8-25(9-11-26)32(2,3)4/h6-15,17-18,21,28,35,40H,5,16,19-20,33H2,1-4H3
• InChIKey: PKDWHPHPJUNING-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 126.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-amino-N-[3-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]propyl]-3-(4-hydroxyphenyl)propanamide?

The IUPAC name of N-acetyl-2-amino-N-[3-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]propyl]-3-(4-hydroxyphenyl)propanamide (CID 22385835) is N-acetyl-2-amino-N-[3-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]propyl]-3-(4-hydroxyphenyl)propanamide.

What is the SMILES notation for N-acetyl-2-amino-N-[3-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]propyl]-3-(4-hydroxyphenyl)propanamide?

The canonical SMILES for N-acetyl-2-amino-N-[3-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]propyl]-3-(4-hydroxyphenyl)propanamide is CC(=O)N(CCCNc1cc(-c2ccncc2)nn1-c1ccc(C(C)(C)C)cc1)C(=O)C(N)Cc1ccc(O)cc1.

What is the InChIKey of N-acetyl-2-amino-N-[3-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]propyl]-3-(4-hydroxyphenyl)propanamide?

The InChIKey is PKDWHPHPJUNING-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-22(39)37(31(41)28(33)20-23-6-12-27(40)13-7-23)19-5-16-35-30-21-29(24-14-17-34-18-15-24)36-38(30)26-10-8-25(9-11-26)32(2,3)4/h6-15,17-18,21,28,35,40H,5,16,19-20,33H2,1-4H3.

What are the key properties of N-acetyl-2-amino-N-[3-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]propyl]-3-(4-hydroxyphenyl)propanamide?

N-acetyl-2-amino-N-[3-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]propyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 554.70 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-acetyl-2-amino-N-[3-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]propyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 22385835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).