3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide

C26H18Cl2N4O — CID 4506840

About 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide

3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide (PubChem CID 4506840) has the molecular formula C26H18Cl2N4O and a molecular weight of 473.36 g/mol. Its IUPAC name is 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
• PubChem CID: 4506840
• Molecular Formula: C26H18Cl2N4O
• Molecular Weight: 473.36 g/mol
• Exact Mass: 472.09
• IUPAC Name: 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
• SMILES: N#CC(=Cc1cn(Cc2ccccc2)nc1-c1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C26H18Cl2N4O/c27-22-11-12-23(28)24(14-22)30-26(33)20(15-29)13-21-17-32(16-18-7-3-1-4-8-18)31-25(21)19-9-5-2-6-10-19/h1-14,17H,16H2,(H,30,33)
• InChIKey: IQBLWIHTVJVZLN-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.36
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?

The IUPAC name of 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide (CID 4506840) is 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide.

What is the SMILES notation for 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?

The canonical SMILES for 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide is N#CC(=Cc1cn(Cc2ccccc2)nc1-c1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl.

What is the InChIKey of 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?

The InChIKey is IQBLWIHTVJVZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N4O/c27-22-11-12-23(28)24(14-22)30-26(33)20(15-29)13-21-17-32(16-18-7-3-1-4-8-18)31-25(21)19-9-5-2-6-10-19/h1-14,17H,16H2,(H,30,33).

What are the key properties of 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?

3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide has a molecular weight of 473.36 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 4506840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).