ethyl 4-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-oxopyrrolidin-1-yl]benzoate

C26H25ClN4O4 — CID 108750076

About ethyl 4-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-oxopyrrolidin-1-yl]benzoate

ethyl 4-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 108750076) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is ethyl 4-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-oxopyrrolidin-1-yl]benzoate
• PubChem CID: 108750076
• Molecular Formula: C26H25ClN4O4
• Molecular Weight: 492.96 g/mol
• Exact Mass: 492.16
• IUPAC Name: ethyl 4-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-oxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2CC(C(=O)N3CCc4[nH]nc(-c5cccc(Cl)c5)c4C3)CC2=O)cc1
• InChI: InChI=1S/C26H25ClN4O4/c1-2-35-26(34)16-6-8-20(9-7-16)31-14-18(13-23(31)32)25(33)30-11-10-22-21(15-30)24(29-28-22)17-4-3-5-19(27)12-17/h3-9,12,18H,2,10-11,13-15H2,1H3,(H,28,29)
• InChIKey: OIKFYYQAGWJYGI-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 95.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.96
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-oxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-oxopyrrolidin-1-yl]benzoate (CID 108750076) is ethyl 4-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-oxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-oxopyrrolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-oxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CC(C(=O)N3CCc4[nH]nc(-c5cccc(Cl)c5)c4C3)CC2=O)cc1.

What is the InChIKey of ethyl 4-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-oxopyrrolidin-1-yl]benzoate?

The InChIKey is OIKFYYQAGWJYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-2-35-26(34)16-6-8-20(9-7-16)31-14-18(13-23(31)32)25(33)30-11-10-22-21(15-30)24(29-28-22)17-4-3-5-19(27)12-17/h3-9,12,18H,2,10-11,13-15H2,1H3,(H,28,29).

What are the key properties of ethyl 4-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-oxopyrrolidin-1-yl]benzoate?

ethyl 4-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 492.96 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108750076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).