3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid

C19H17FN6O5 — CID 59113400

About 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid

3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid (PubChem CID 59113400) has the molecular formula C19H17FN6O5 and a molecular weight of 428.38 g/mol. Its IUPAC name is 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
• PubChem CID: 59113400
• Molecular Formula: C19H17FN6O5
• Molecular Weight: 428.38 g/mol
• Exact Mass: 428.12
• IUPAC Name: 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
• SMILES: CC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C(=O)O)[nH]n4)ncc(F)c23)CC1
• InChI: InChI=1S/C19H17FN6O5/c1-9(27)25-2-4-26(5-3-25)18(29)17(28)10-7-21-16-14(10)11(20)8-22-15(16)12-6-13(19(30)31)24-23-12/h6-8,21H,2-5H2,1H3,(H,23,24)(H,30,31)
• InChIKey: FOJFXLYWYDPMGJ-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 152.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.38
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid (CID 59113400) is 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid.

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

The canonical SMILES for 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid is CC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C(=O)O)[nH]n4)ncc(F)c23)CC1.

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

The InChIKey is FOJFXLYWYDPMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O5/c1-9(27)25-2-4-26(5-3-25)18(29)17(28)10-7-21-16-14(10)11(20)8-22-15(16)12-6-13(19(30)31)24-23-12/h6-8,21H,2-5H2,1H3,(H,23,24)(H,30,31).

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

3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 428.38 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 59113400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).