2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide

C25H31ClN4O6 — CID 66899999

About 2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide

2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide (PubChem CID 66899999) has the molecular formula C25H31ClN4O6 and a molecular weight of 519.00 g/mol. Its IUPAC name is 2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide
• PubChem CID: 66899999
• Molecular Formula: C25H31ClN4O6
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.19
• IUPAC Name: 2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide
• SMILES: COc1cccc(OC2=CC(=O)N(C(CC3CCCC3)C(=O)Nc3ccn(CC(O)CO)n3)C2)c1Cl
• InChI: InChI=1S/C25H31ClN4O6/c1-35-20-7-4-8-21(24(20)26)36-18-12-23(33)30(14-18)19(11-16-5-2-3-6-16)25(34)27-22-9-10-29(28-22)13-17(32)15-31/h4,7-10,12,16-17,19,31-32H,2-3,5-6,11,13-15H2,1H3,(H,27,28,34)
• InChIKey: LMCRDKBHHKTXCU-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 126.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide?

The IUPAC name of 2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide (CID 66899999) is 2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide.

What is the SMILES notation for 2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide?

The canonical SMILES for 2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide is COc1cccc(OC2=CC(=O)N(C(CC3CCCC3)C(=O)Nc3ccn(CC(O)CO)n3)C2)c1Cl.

What is the InChIKey of 2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide?

The InChIKey is LMCRDKBHHKTXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O6/c1-35-20-7-4-8-21(24(20)26)36-18-12-23(33)30(14-18)19(11-16-5-2-3-6-16)25(34)27-22-9-10-29(28-22)13-17(32)15-31/h4,7-10,12,16-17,19,31-32H,2-3,5-6,11,13-15H2,1H3,(H,27,28,34).

What are the key properties of 2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide?

2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide has a molecular weight of 519.00 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 66899999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).