2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide

C31H32N4O5S — CID 174614340

About 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide

2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide (PubChem CID 174614340) has the molecular formula C31H32N4O5S and a molecular weight of 572.69 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide.

Molecular Properties

• Compound Name: 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide
• PubChem CID: 174614340
• Molecular Formula: C31H32N4O5S
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.21
• IUPAC Name: 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide
• SMILES: O=C(NS(=O)(=O)CC=Cc1ccc2ccccc2c1)C(Cc1cnn(Cc2ccccc2)c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C31H32N4O5S/c36-30(33-41(38,39)18-6-9-24-12-13-27-10-4-5-11-28(27)19-24)29(31(37)34-14-16-40-17-15-34)20-26-21-32-35(23-26)22-25-7-2-1-3-8-25/h1-13,19,21,23,29H,14-18,20,22H2,(H,33,36)
• InChIKey: RWKWLKNKFOOASC-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide?

The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide (CID 174614340) is 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide.

What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide?

The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide is O=C(NS(=O)(=O)CC=Cc1ccc2ccccc2c1)C(Cc1cnn(Cc2ccccc2)c1)C(=O)N1CCOCC1.

What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide?

The InChIKey is RWKWLKNKFOOASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5S/c36-30(33-41(38,39)18-6-9-24-12-13-27-10-4-5-11-28(27)19-24)29(31(37)34-14-16-40-17-15-34)20-26-21-32-35(23-26)22-25-7-2-1-3-8-25/h1-13,19,21,23,29H,14-18,20,22H2,(H,33,36).

What are the key properties of 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide?

2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide has a molecular weight of 572.69 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide is sourced from PubChem (CID 174614340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).