N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

C26H22ClN5O2 — CID 55915697

About N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 55915697) has the molecular formula C26H22ClN5O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
• PubChem CID: 55915697
• Molecular Formula: C26H22ClN5O2
• Molecular Weight: 471.95 g/mol
• Exact Mass: 471.15
• IUPAC Name: N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
• SMILES: CC(=O)Nc1ccc(Cl)c(NC(=O)C=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)c1
• InChI: InChI=1S/C26H22ClN5O2/c1-18(33)29-22-10-11-23(27)24(14-22)30-25(34)12-9-21-17-32(16-19-6-3-2-4-7-19)31-26(21)20-8-5-13-28-15-20/h2-15,17H,16H2,1H3,(H,29,33)(H,30,34)
• InChIKey: FJMNNOALXRATHU-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.95
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?

The IUPAC name of N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (CID 55915697) is N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.

What is the SMILES notation for N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?

The canonical SMILES for N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is CC(=O)Nc1ccc(Cl)c(NC(=O)C=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)c1.

What is the InChIKey of N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?

The InChIKey is FJMNNOALXRATHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O2/c1-18(33)29-22-10-11-23(27)24(14-22)30-25(34)12-9-21-17-32(16-19-6-3-2-4-7-19)31-26(21)20-8-5-13-28-15-20/h2-15,17H,16H2,1H3,(H,29,33)(H,30,34).

What are the key properties of N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?

N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 471.95 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55915697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).