2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide

C28H24N4O2 — CID 4700178

About 2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide

2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 4700178) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 4700178
• Molecular Formula: C28H24N4O2
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.19
• IUPAC Name: 2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
• SMILES: CCOc1cccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)Nc2ccc(C)cc2)c1
• InChI: InChI=1S/C28H24N4O2/c1-3-34-26-11-7-8-21(17-26)27-23(19-32(31-27)25-9-5-4-6-10-25)16-22(18-29)28(33)30-24-14-12-20(2)13-15-24/h4-17,19H,3H2,1-2H3,(H,30,33)
• InChIKey: AVRYZPNOPIRTMK-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide (CID 4700178) is 2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide is CCOc1cccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)Nc2ccc(C)cc2)c1.

What is the InChIKey of 2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

The InChIKey is AVRYZPNOPIRTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-3-34-26-11-7-8-21(17-26)27-23(19-32(31-27)25-9-5-4-6-10-25)16-22(18-29)28(33)30-24-14-12-20(2)13-15-24/h4-17,19H,3H2,1-2H3,(H,30,33).

What are the key properties of 2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 448.53 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4700178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).