[3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

C23H28N4O7 — CID 176998441

About [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

[3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 176998441) has the molecular formula C23H28N4O7 and a molecular weight of 472.50 g/mol. Its IUPAC name is [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

• Compound Name: [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
• PubChem CID: 176998441
• Molecular Formula: C23H28N4O7
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.20
• IUPAC Name: [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
• SMILES: COc1cc(O)c(C=O)c(OCC(=O)Nc2cc(C3CCC(OC(=O)NC4(C)CC4)C3)[nH]n2)c1
• InChI: InChI=1S/C23H28N4O7/c1-23(5-6-23)25-22(31)34-14-4-3-13(7-14)17-10-20(27-26-17)24-21(30)12-33-19-9-15(32-2)8-18(29)16(19)11-28/h8-11,13-14,29H,3-7,12H2,1-2H3,(H,25,31)(H2,24,26,27,30)
• InChIKey: VORXEOZINBBTIE-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 151.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?

The IUPAC name of [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 176998441) is [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

What is the SMILES notation for [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?

The canonical SMILES for [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is COc1cc(O)c(C=O)c(OCC(=O)Nc2cc(C3CCC(OC(=O)NC4(C)CC4)C3)[nH]n2)c1.

What is the InChIKey of [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?

The InChIKey is VORXEOZINBBTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O7/c1-23(5-6-23)25-22(31)34-14-4-3-13(7-14)17-10-20(27-26-17)24-21(30)12-33-19-9-15(32-2)8-18(29)16(19)11-28/h8-11,13-14,29H,3-7,12H2,1-2H3,(H,25,31)(H2,24,26,27,30).

What are the key properties of [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?

[3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 472.50 g/mol, XLogP of 2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 176998441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).