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

C18H15F2N3O6 — CID 125431639

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

(3S)-3-[3-(difluoromethoxy)phenyl]-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid (PubChem CID 125431639) has the molecular formula C18H15F2N3O6 and a molecular weight of 407.33 g/mol. Its IUPAC name is (3S)-3-[3-(difluoromethoxy)phenyl]-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-(difluoromethoxy)phenyl]-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid
• PubChem CID: 125431639
• Molecular Formula: C18H15F2N3O6
• Molecular Weight: 407.33 g/mol
• Exact Mass: 407.09
• IUPAC Name: (3S)-3-[3-(difluoromethoxy)phenyl]-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid
• SMILES: COC(=O)c1cn([C@@H](CC(=O)O)c2cccc(OC(F)F)c2)cc2c(=O)[nH]nc1-2
• InChI: InChI=1S/C18H15F2N3O6/c1-28-17(27)12-8-23(7-11-15(12)21-22-16(11)26)13(6-14(24)25)9-3-2-4-10(5-9)29-18(19)20/h2-5,7-8,13,18H,6H2,1H3,(H,22,26)(H,24,25)/t13-/m0/s1
• InChIKey: NXMQDKCMHZZNQH-ZDUSSCGKSA-N
• XLogP: 2.13
• TPSA: 123.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.33
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[3-(difluoromethoxy)phenyl]-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid (CID 125431639) is (3S)-3-[3-(difluoromethoxy)phenyl]-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid.

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

The canonical SMILES for (3S)-3-[3-(difluoromethoxy)phenyl]-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid is COC(=O)c1cn([C@@H](CC(=O)O)c2cccc(OC(F)F)c2)cc2c(=O)[nH]nc1-2.

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

The InChIKey is NXMQDKCMHZZNQH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15F2N3O6/c1-28-17(27)12-8-23(7-11-15(12)21-22-16(11)26)13(6-14(24)25)9-3-2-4-10(5-9)29-18(19)20/h2-5,7-8,13,18H,6H2,1H3,(H,22,26)(H,24,25)/t13-/m0/s1.

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

(3S)-3-[3-(difluoromethoxy)phenyl]-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid has a molecular weight of 407.33 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(difluoromethoxy)phenyl]-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid is sourced from PubChem (CID 125431639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).