2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide

C30H26N4O3 — CID 3888088

About 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide

2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 3888088) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
• PubChem CID: 3888088
• Molecular Formula: C30H26N4O3
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.20
• IUPAC Name: 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
• SMILES: Cc1cc(C)c(NC(=O)C(C#N)=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)c(C)c1
• InChI: InChI=1S/C30H26N4O3/c1-19-13-20(2)28(21(3)14-19)32-30(35)23(17-31)15-24-18-34(25-7-5-4-6-8-25)33-29(24)22-9-10-26-27(16-22)37-12-11-36-26/h4-10,13-16,18H,11-12H2,1-3H3,(H,32,35)
• InChIKey: VUTXXPFCJVJEEH-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 89.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 3888088) is 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide is Cc1cc(C)c(NC(=O)C(C#N)=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)c(C)c1.

What is the InChIKey of 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?

The InChIKey is VUTXXPFCJVJEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3/c1-19-13-20(2)28(21(3)14-19)32-30(35)23(17-31)15-24-18-34(25-7-5-4-6-8-25)33-29(24)22-9-10-26-27(16-22)37-12-11-36-26/h4-10,13-16,18H,11-12H2,1-3H3,(H,32,35).

What are the key properties of 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?

2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 490.56 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 3888088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).