(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide

C22H22IN3O — CID 26274134

About (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide

(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide (PubChem CID 26274134) has the molecular formula C22H22IN3O and a molecular weight of 471.34 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide
• PubChem CID: 26274134
• Molecular Formula: C22H22IN3O
• Molecular Weight: 471.34 g/mol
• Exact Mass: 471.08
• IUPAC Name: (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide
• SMILES: Cc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3ccccc3I)c2C)cc1
• InChI: InChI=1S/C22H22IN3O/c1-15-8-10-18(11-9-15)14-26-17(3)19(16(2)25-26)12-13-22(27)24-21-7-5-4-6-20(21)23/h4-13H,14H2,1-3H3,(H,24,27)/b13-12+
• InChIKey: HYCAVLATYCRXRF-OUKQBFOZSA-N
• XLogP: 5.11
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.34
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide (CID 26274134) is (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3ccccc3I)c2C)cc1.

What is the InChIKey of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide?

The InChIKey is HYCAVLATYCRXRF-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H22IN3O/c1-15-8-10-18(11-9-15)14-26-17(3)19(16(2)25-26)12-13-22(27)24-21-7-5-4-6-20(21)23/h4-13H,14H2,1-3H3,(H,24,27)/b13-12+.

What are the key properties of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide?

(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide has a molecular weight of 471.34 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide is sourced from PubChem (CID 26274134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).