tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C20H25F2N5O4 — CID 137026163

About tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137026163) has the molecular formula C20H25F2N5O4 and a molecular weight of 437.45 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 137026163
• Molecular Formula: C20H25F2N5O4
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.19
• IUPAC Name: tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)N4CC(F)C4F)cnn23)CC1
• InChI: InChI=1S/C20H25F2N5O4/c1-20(2,3)31-19(30)25-6-4-11(5-7-25)14-8-15(28)24-17-12(9-23-27(14)17)18(29)26-10-13(21)16(26)22/h8-9,11,13,16H,4-7,10H2,1-3H3,(H,24,28)
• InChIKey: RWNBAIUWAJMREJ-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137026163) is tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)N4CC(F)C4F)cnn23)CC1.

What is the InChIKey of tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is RWNBAIUWAJMREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O4/c1-20(2,3)31-19(30)25-6-4-11(5-7-25)14-8-15(28)24-17-12(9-23-27(14)17)18(29)26-10-13(21)16(26)22/h8-9,11,13,16H,4-7,10H2,1-3H3,(H,24,28).

What are the key properties of tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 437.45 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137026163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).