[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C25H24N4O5 — CID 46693506

About [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46693506) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 46693506
• Molecular Formula: C25H24N4O5
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.17
• IUPAC Name: [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
• SMILES: CCn1ncc2c(C(=O)OCC(=O)c3[nH]c(C)c(C(=O)OC)c3C)cc(-c3ccccc3)nc21
• InChI: InChI=1S/C25H24N4O5/c1-5-29-23-18(12-26-29)17(11-19(28-23)16-9-7-6-8-10-16)24(31)34-13-20(30)22-14(2)21(15(3)27-22)25(32)33-4/h6-12,27H,5,13H2,1-4H3
• InChIKey: GETIBAGQYGBREV-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 116.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 46693506) is [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is CCn1ncc2c(C(=O)OCC(=O)c3[nH]c(C)c(C(=O)OC)c3C)cc(-c3ccccc3)nc21.

What is the InChIKey of [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is GETIBAGQYGBREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-5-29-23-18(12-26-29)17(11-19(28-23)16-9-7-6-8-10-16)24(31)34-13-20(30)22-14(2)21(15(3)27-22)25(32)33-4/h6-12,27H,5,13H2,1-4H3.

What are the key properties of [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?

[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46693506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).