N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide

C21H26IN5O3 — CID 19552136

About N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide

N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide (PubChem CID 19552136) has the molecular formula C21H26IN5O3 and a molecular weight of 523.38 g/mol. Its IUPAC name is N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
• PubChem CID: 19552136
• Molecular Formula: C21H26IN5O3
• Molecular Weight: 523.38 g/mol
• Exact Mass: 523.11
• IUPAC Name: N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
• SMILES: CCOc1ccc(Cn2cc(NC(=O)CCn3ncc(I)c3C)cn2)cc1OCC
• InChI: InChI=1S/C21H26IN5O3/c1-4-29-19-7-6-16(10-20(19)30-5-2)13-26-14-17(11-23-26)25-21(28)8-9-27-15(3)18(22)12-24-27/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3,(H,25,28)
• InChIKey: GNEABJXODQESEE-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.38
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide?

The IUPAC name of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide (CID 19552136) is N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide.

What is the SMILES notation for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide?

The canonical SMILES for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide is CCOc1ccc(Cn2cc(NC(=O)CCn3ncc(I)c3C)cn2)cc1OCC.

What is the InChIKey of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide?

The InChIKey is GNEABJXODQESEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26IN5O3/c1-4-29-19-7-6-16(10-20(19)30-5-2)13-26-14-17(11-23-26)25-21(28)8-9-27-15(3)18(22)12-24-27/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3,(H,25,28).

What are the key properties of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide?

N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide has a molecular weight of 523.38 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19552136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).