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

C31H22N4O3 — CID 5217963

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

2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide (PubChem CID 5217963) has the molecular formula C31H22N4O3 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide
• PubChem CID: 5217963
• Molecular Formula: C31H22N4O3
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.17
• IUPAC Name: 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide
• SMILES: N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C31H22N4O3/c32-19-23(31(36)33-27-12-6-8-21-7-4-5-11-26(21)27)17-24-20-35(25-9-2-1-3-10-25)34-30(24)22-13-14-28-29(18-22)38-16-15-37-28/h1-14,17-18,20H,15-16H2,(H,33,36)
• InChIKey: VPHIAFRNUAOXBD-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 89.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	6.01
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-naphthalen-1-ylprop-2-enamide?

The IUPAC name of 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide (CID 5217963) is 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-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-naphthalen-1-ylprop-2-enamide?

The canonical SMILES for 2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide is N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)Nc1cccc2ccccc12.

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

The InChIKey is VPHIAFRNUAOXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O3/c32-19-23(31(36)33-27-12-6-8-21-7-4-5-11-26(21)27)17-24-20-35(25-9-2-1-3-10-25)34-30(24)22-13-14-28-29(18-22)38-16-15-37-28/h1-14,17-18,20H,15-16H2,(H,33,36).

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

2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide has a molecular weight of 498.54 g/mol, XLogP of 6.01, 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-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 5217963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).