2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide

C26H33ClN4O4 — CID 66899118

About 2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide

2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide (PubChem CID 66899118) has the molecular formula C26H33ClN4O4 and a molecular weight of 501.03 g/mol. Its IUPAC name is 2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
• PubChem CID: 66899118
• Molecular Formula: C26H33ClN4O4
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.22
• IUPAC Name: 2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
• SMILES: CC(C)(O)Cn1ccc(NC(=O)C(CC2CCCCC2)N2CC(Oc3cccc(Cl)c3)=CC2=O)n1
• InChI: InChI=1S/C26H33ClN4O4/c1-26(2,34)17-30-12-11-23(29-30)28-25(33)22(13-18-7-4-3-5-8-18)31-16-21(15-24(31)32)35-20-10-6-9-19(27)14-20/h6,9-12,14-15,18,22,34H,3-5,7-8,13,16-17H2,1-2H3,(H,28,29,33)
• InChIKey: BNZNOQHPXMMSJG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?

The IUPAC name of 2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide (CID 66899118) is 2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide.

What is the SMILES notation for 2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?

The canonical SMILES for 2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide is CC(C)(O)Cn1ccc(NC(=O)C(CC2CCCCC2)N2CC(Oc3cccc(Cl)c3)=CC2=O)n1.

What is the InChIKey of 2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?

The InChIKey is BNZNOQHPXMMSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O4/c1-26(2,34)17-30-12-11-23(29-30)28-25(33)22(13-18-7-4-3-5-8-18)31-16-21(15-24(31)32)35-20-10-6-9-19(27)14-20/h6,9-12,14-15,18,22,34H,3-5,7-8,13,16-17H2,1-2H3,(H,28,29,33).

What are the key properties of 2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?

2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide has a molecular weight of 501.03 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 66899118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).