Ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate

C₄₂H₅₉ClN₈O₉ — CID 158616023

About Ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate

Ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate (PubChem CID 158616023) has the molecular formula C₄₂H₅₉ClN₈O₉ and a molecular weight of 855.43 g/mol. Its IUPAC name is ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: Ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate
• PubChem CID: 158616023
• Molecular Formula: C₄₂H₅₉ClN₈O₉
• Molecular Weight: 855.43 g/mol
• Exact Mass: 854.41
• IUPAC Name: ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H]1CC[C@H](c2cc(=O)n3[nH]ccc3n2)CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@@H]1CC[C@H](c2cc(Cl)n3nccc3n2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H29ClN4O4.C21H30N4O5/c1-20(2,3)29-18(27)15-8-7-13(12-25(15)19(28)30-21(4,5)6)14-11-16(22)26-17(24-14)9-10-23-26;1-20(2,3)29-18(27)15-8-7-13(12-24(15)19(28)30-21(4,5)6)14-11-17(26)25-16(23-14)9-10-22-25/h9-11,13,15H,7-8,12H2,1-6H3;9-11,13,15,22H,7-8,12H2,1-6H3/t2*13-,15-/m00/s1
• InChIKey: YAVLDBCOCBAYHU-HMTNNYQLSA-N
• XLogP: 7.05
• TPSA: 192.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.43
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate?

The IUPAC name of Ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate (CID 158616023) is ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate.

What is the SMILES notation for Ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate?

The canonical SMILES for Ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@H](c2cc(=O)n3[nH]ccc3n2)CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@@H]1CC[C@H](c2cc(Cl)n3nccc3n2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of Ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate?

The InChIKey is YAVLDBCOCBAYHU-HMTNNYQLSA-N. The full InChI is InChI=1S/C21H29ClN4O4.C21H30N4O5/c1-20(2,3)29-18(27)15-8-7-13(12-25(15)19(28)30-21(4,5)6)14-11-16(22)26-17(24-14)9-10-23-26;1-20(2,3)29-18(27)15-8-7-13(12-24(15)19(28)30-21(4,5)6)14-11-17(26)25-16(23-14)9-10-22-25/h9-11,13,15H,7-8,12H2,1-6H3;9-11,13,15,22H,7-8,12H2,1-6H3/t2*13-,15-/m00/s1.

What are the key properties of Ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate?

Ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate has a molecular weight of 855.43 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Ditert-butyl (2S,5S)-5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate;ditert-butyl (2S,5S)-5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate is sourced from PubChem (CID 158616023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158616023 — identifiers, structure, computed properties (public domain)

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