5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C21H21FN4O6 — CID 138548245

About 5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 138548245) has the molecular formula C21H21FN4O6 and a molecular weight of 444.42 g/mol. Its IUPAC name is 5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 138548245
• Molecular Formula: C21H21FN4O6
• Molecular Weight: 444.42 g/mol
• Exact Mass: 444.14
• IUPAC Name: 5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: CC(Oc1ccn2ncc(C(=O)O)c2n1)c1cc(F)ccc1OCCN1C(=O)CCC1O
• InChI: InChI=1S/C21H21FN4O6/c1-12(32-17-6-7-26-20(24-17)15(11-23-26)21(29)30)14-10-13(22)2-3-16(14)31-9-8-25-18(27)4-5-19(25)28/h2-3,6-7,10-12,18,27H,4-5,8-9H2,1H3,(H,29,30)
• InChIKey: ASWJILLDIDDYBD-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 126.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.42
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 138548245) is 5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The canonical SMILES for 5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CC(Oc1ccn2ncc(C(=O)O)c2n1)c1cc(F)ccc1OCCN1C(=O)CCC1O.

What is the InChIKey of 5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is ASWJILLDIDDYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O6/c1-12(32-17-6-7-26-20(24-17)15(11-23-26)21(29)30)14-10-13(22)2-3-16(14)31-9-8-25-18(27)4-5-19(25)28/h2-3,6-7,10-12,18,27H,4-5,8-9H2,1H3,(H,29,30).

What are the key properties of 5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 444.42 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 138548245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).