ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate

C26H23FN6O5 — CID 15958783

About ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate

ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate (PubChem CID 15958783) has the molecular formula C26H23FN6O5 and a molecular weight of 518.51 g/mol. Its IUPAC name is ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
• PubChem CID: 15958783
• Molecular Formula: C26H23FN6O5
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.17
• IUPAC Name: ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
• InChI: InChI=1S/C26H23FN6O5/c1-2-38-26(37)19-12-18(30-31-19)21-22-20(17(27)14-29-21)16(13-28-22)23(34)25(36)33-10-8-32(9-11-33)24(35)15-6-4-3-5-7-15/h3-7,12-14,28H,2,8-11H2,1H3,(H,30,31)
• InChIKey: LEDNKGSVHVXDEQ-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 141.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?

The IUPAC name of ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate (CID 15958783) is ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate.

What is the SMILES notation for ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?

The canonical SMILES for ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1.

What is the InChIKey of ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?

The InChIKey is LEDNKGSVHVXDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O5/c1-2-38-26(37)19-12-18(30-31-19)21-22-20(17(27)14-29-21)16(13-28-22)23(34)25(36)33-10-8-32(9-11-33)24(35)15-6-4-3-5-7-15/h3-7,12-14,28H,2,8-11H2,1H3,(H,30,31).

What are the key properties of ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?

ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 518.51 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 15958783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).