2-tert-butyl-4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid

C26H29FN6O4 — CID 137026295

About 2-tert-butyl-4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (PubChem CID 137026295) has the molecular formula C26H29FN6O4 and a molecular weight of 508.55 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
• PubChem CID: 137026295
• Molecular Formula: C26H29FN6O4
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• IUPAC Name: 2-tert-butyl-4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
• SMILES: Cc1nn2c(C3CCN(C(=O)O)C(C(C)(C)C)C3)cc(=O)[nH]c2c1-c1nc(Cc2ccc(F)cc2)no1
• InChI: InChI=1S/C26H29FN6O4/c1-14-22(24-28-20(31-37-24)11-15-5-7-17(27)8-6-15)23-29-21(34)13-18(33(23)30-14)16-9-10-32(25(35)36)19(12-16)26(2,3)4/h5-8,13,16,19H,9-12H2,1-4H3,(H,29,34)(H,35,36)
• InChIKey: MUSZZPKABGXQIZ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (CID 137026295) is 2-tert-butyl-4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is Cc1nn2c(C3CCN(C(=O)O)C(C(C)(C)C)C3)cc(=O)[nH]c2c1-c1nc(Cc2ccc(F)cc2)no1.

What is the InChIKey of 2-tert-butyl-4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?

The InChIKey is MUSZZPKABGXQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4/c1-14-22(24-28-20(31-37-24)11-15-5-7-17(27)8-6-15)23-29-21(34)13-18(33(23)30-14)16-9-10-32(25(35)36)19(12-16)26(2,3)4/h5-8,13,16,19H,9-12H2,1-4H3,(H,29,34)(H,35,36).

What are the key properties of 2-tert-butyl-4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?

2-tert-butyl-4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 508.55 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137026295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).