ethyl 2-[3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpent-4-enoate

C24H23FN6O3 — CID 136634806

About ethyl 2-[3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpent-4-enoate

ethyl 2-[3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpent-4-enoate (PubChem CID 136634806) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is ethyl 2-[3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpent-4-enoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpent-4-enoate
• PubChem CID: 136634806
• Molecular Formula: C24H23FN6O3
• Molecular Weight: 462.49 g/mol
• Exact Mass: 462.18
• IUPAC Name: ethyl 2-[3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpent-4-enoate
• SMILES: C=CCC(C)(C(=O)OCC)c1nnc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c1=O
• InChI: InChI=1S/C24H23FN6O3/c1-4-12-24(3,23(33)34-5-2)19-22(32)27-20(29-28-19)18-16-10-8-13-26-21(16)31(30-18)14-15-9-6-7-11-17(15)25/h4,6-11,13H,1,5,12,14H2,2-3H3,(H,27,29,32)
• InChIKey: YKLYNYBITWQFHA-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.49
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpent-4-enoate?

The IUPAC name of ethyl 2-[3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpent-4-enoate (CID 136634806) is ethyl 2-[3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpent-4-enoate.

What is the SMILES notation for ethyl 2-[3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpent-4-enoate?

The canonical SMILES for ethyl 2-[3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpent-4-enoate is C=CCC(C)(C(=O)OCC)c1nnc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c1=O.

What is the InChIKey of ethyl 2-[3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpent-4-enoate?

The InChIKey is YKLYNYBITWQFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3/c1-4-12-24(3,23(33)34-5-2)19-22(32)27-20(29-28-19)18-16-10-8-13-26-21(16)31(30-18)14-15-9-6-7-11-17(15)25/h4,6-11,13H,1,5,12,14H2,2-3H3,(H,27,29,32).

What are the key properties of ethyl 2-[3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpent-4-enoate?

ethyl 2-[3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpent-4-enoate has a molecular weight of 462.49 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpent-4-enoate is sourced from PubChem (CID 136634806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).