N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide

C23H28N4O5 — CID 94346307

About N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide

N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide (PubChem CID 94346307) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
• PubChem CID: 94346307
• Molecular Formula: C23H28N4O5
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.21
• IUPAC Name: N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
• SMILES: CCC(=O)N(CCOC)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H28N4O5/c1-4-22(28)26(10-11-30-3)14-23(29)27-19(13-17(24-27)18-6-5-9-25(18)2)16-7-8-20-21(12-16)32-15-31-20/h5-9,12,19H,4,10-11,13-15H2,1-3H3/t19-/m1/s1
• InChIKey: FYCSZFKYPFVUBL-LJQANCHMSA-N
• XLogP: 2.32
• TPSA: 85.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide?

The IUPAC name of N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide (CID 94346307) is N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide.

What is the SMILES notation for N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide?

The canonical SMILES for N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide is CCC(=O)N(CCOC)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide?

The InChIKey is FYCSZFKYPFVUBL-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-4-22(28)26(10-11-30-3)14-23(29)27-19(13-17(24-27)18-6-5-9-25(18)2)16-7-8-20-21(12-16)32-15-31-20/h5-9,12,19H,4,10-11,13-15H2,1-3H3/t19-/m1/s1.

What are the key properties of N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide?

N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 440.50 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 94346307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).