Tert-butyl (2S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5-chloro-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride

C₂₇H₃₅Cl₄N₈O₆P — CID 159632079

About Tert-butyl (2S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5-chloro-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride

Tert-butyl (2S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5-chloro-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride (PubChem CID 159632079) has the molecular formula C₂₇H₃₅Cl₄N₈O₆P and a molecular weight of 740.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5-chloro-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride.

Molecular Properties

• Compound Name: Tert-butyl (2S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5-chloro-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride
• PubChem CID: 159632079
• Molecular Formula: C₂₇H₃₅Cl₄N₈O₆P
• Molecular Weight: 740.41 g/mol
• Exact Mass: 738.12
• IUPAC Name: tert-butyl (2S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5-chloro-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@H]1c1cc2[nH]c(=O)cc(O)n2n1.O=P(Cl)(Cl)Cl.O=c1cc(Cl)nc2cc([C@@H]3CCCCN3)[nH]n12
• InChI: InChI=1S/C16H22N4O4.C11H13ClN4O.Cl3OP/c1-16(2,3)24-15(23)19-7-5-4-6-11(19)10-8-12-17-13(21)9-14(22)20(12)18-10;12-9-6-11(17)16-10(14-9)5-8(15-16)7-3-1-2-4-13-7;1-5(2,3)4/h8-9,11,22H,4-7H2,1-3H3,(H,17,21);5-7,13,15H,1-4H2;/t11-;7-;/m00./s1
• InChIKey: UQISVXFBKXOVLO-UHCUMEKESA-N
• XLogP: 6.49
• TPSA: 179.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.41
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5-chloro-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride?

The IUPAC name of Tert-butyl (2S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5-chloro-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride (CID 159632079) is tert-butyl (2S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5-chloro-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride.

What is the SMILES notation for Tert-butyl (2S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5-chloro-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride?

The canonical SMILES for Tert-butyl (2S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5-chloro-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride is CC(C)(C)OC(=O)N1CCCC[C@H]1c1cc2[nH]c(=O)cc(O)n2n1.O=P(Cl)(Cl)Cl.O=c1cc(Cl)nc2cc([C@@H]3CCCCN3)[nH]n12.

What is the InChIKey of Tert-butyl (2S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5-chloro-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride?

The InChIKey is UQISVXFBKXOVLO-UHCUMEKESA-N. The full InChI is InChI=1S/C16H22N4O4.C11H13ClN4O.Cl3OP/c1-16(2,3)24-15(23)19-7-5-4-6-11(19)10-8-12-17-13(21)9-14(22)20(12)18-10;12-9-6-11(17)16-10(14-9)5-8(15-16)7-3-1-2-4-13-7;1-5(2,3)4/h8-9,11,22H,4-7H2,1-3H3,(H,17,21);5-7,13,15H,1-4H2;/t11-;7-;/m00./s1.

What are the key properties of Tert-butyl (2S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5-chloro-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride?

Tert-butyl (2S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5-chloro-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride has a molecular weight of 740.41 g/mol, XLogP of 6.49, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5-chloro-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride is sourced from PubChem (CID 159632079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159632079 — identifiers, structure, computed properties (public domain)

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