3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid

C17H13F2N3O5 — CID 128962627

About 3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid

3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid (PubChem CID 128962627) has the molecular formula C17H13F2N3O5 and a molecular weight of 377.30 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid
• PubChem CID: 128962627
• Molecular Formula: C17H13F2N3O5
• Molecular Weight: 377.30 g/mol
• Exact Mass: 377.08
• IUPAC Name: 3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid
• SMILES: COC(=O)c1cn(C(CC(=O)O)c2ccc(F)cc2F)cc2c(=O)[nH]nc1-2
• InChI: InChI=1S/C17H13F2N3O5/c1-27-17(26)11-7-22(6-10-15(11)20-21-16(10)25)13(5-14(23)24)9-3-2-8(18)4-12(9)19/h2-4,6-7,13H,5H2,1H3,(H,21,25)(H,23,24)
• InChIKey: SQVSMPAIQOCVKH-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 114.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.30
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid?

The IUPAC name of 3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid (CID 128962627) is 3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid.

What is the SMILES notation for 3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid?

The canonical SMILES for 3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid is COC(=O)c1cn(C(CC(=O)O)c2ccc(F)cc2F)cc2c(=O)[nH]nc1-2.

What is the InChIKey of 3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid?

The InChIKey is SQVSMPAIQOCVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O5/c1-27-17(26)11-7-22(6-10-15(11)20-21-16(10)25)13(5-14(23)24)9-3-2-8(18)4-12(9)19/h2-4,6-7,13H,5H2,1H3,(H,21,25)(H,23,24).

What are the key properties of 3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid?

3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid has a molecular weight of 377.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid is sourced from PubChem (CID 128962627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).