2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione

C18H15FN4O3 — CID 154637512

About 2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione

2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione (PubChem CID 154637512) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione
• PubChem CID: 154637512
• Molecular Formula: C18H15FN4O3
• Molecular Weight: 354.34 g/mol
• Exact Mass: 354.11
• IUPAC Name: 2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione
• SMILES: O=C1NCCc2nn(C/C(=C/F)CN3C(=O)c4ccccc4C3=O)cc21
• InChI: InChI=1S/C18H15FN4O3/c19-7-11(8-22-10-14-15(21-22)5-6-20-16(14)24)9-23-17(25)12-3-1-2-4-13(12)18(23)26/h1-4,7,10H,5-6,8-9H2,(H,20,24)/b11-7-
• InChIKey: FPRHFBKEOJRRKX-XFFZJAGNSA-N
• XLogP: 1.32
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.34
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione?

The IUPAC name of 2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione (CID 154637512) is 2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione is O=C1NCCc2nn(C/C(=C/F)CN3C(=O)c4ccccc4C3=O)cc21.

What is the InChIKey of 2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione?

The InChIKey is FPRHFBKEOJRRKX-XFFZJAGNSA-N. The full InChI is InChI=1S/C18H15FN4O3/c19-7-11(8-22-10-14-15(21-22)5-6-20-16(14)24)9-23-17(25)12-3-1-2-4-13(12)18(23)26/h1-4,7,10H,5-6,8-9H2,(H,20,24)/b11-7-.

What are the key properties of 2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione?

2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione has a molecular weight of 354.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 154637512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).