tert-butyl 4-[3-[N-hydroxy-N-(4-methoxybutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride

C22H33ClN6O6 — CID 137251728

About tert-butyl 4-[3-[N-hydroxy-N-(4-methoxybutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride

tert-butyl 4-[3-[N-hydroxy-N-(4-methoxybutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride (PubChem CID 137251728) has the molecular formula C22H33ClN6O6 and a molecular weight of 513.00 g/mol. Its IUPAC name is tert-butyl 4-[3-[N-hydroxy-N-(4-methoxybutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[N-hydroxy-N-(4-methoxybutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride
• PubChem CID: 137251728
• Molecular Formula: C22H33ClN6O6
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.22
• IUPAC Name: tert-butyl 4-[3-[N-hydroxy-N-(4-methoxybutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride
• SMILES: Cl.[H]/N=C(/c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12)N(O)C(=O)CCCOC
• InChI: InChI=1S/C22H32N6O6.ClH/c1-22(2,3)34-21(31)26-9-7-14(8-10-26)16-12-17(29)25-20-15(13-24-27(16)20)19(23)28(32)18(30)6-5-11-33-4;/h12-14,23,32H,5-11H2,1-4H3,(H,25,29);1H/b23-19-
• InChIKey: VAOYDQPXPHVNKH-PDEWKSAASA-N
• XLogP: 2.53
• TPSA: 153.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[N-hydroxy-N-(4-methoxybutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride?

The IUPAC name of tert-butyl 4-[3-[N-hydroxy-N-(4-methoxybutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride (CID 137251728) is tert-butyl 4-[3-[N-hydroxy-N-(4-methoxybutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride.

What is the SMILES notation for tert-butyl 4-[3-[N-hydroxy-N-(4-methoxybutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride?

The canonical SMILES for tert-butyl 4-[3-[N-hydroxy-N-(4-methoxybutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride is Cl.[H]/N=C(/c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12)N(O)C(=O)CCCOC.

What is the InChIKey of tert-butyl 4-[3-[N-hydroxy-N-(4-methoxybutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride?

The InChIKey is VAOYDQPXPHVNKH-PDEWKSAASA-N. The full InChI is InChI=1S/C22H32N6O6.ClH/c1-22(2,3)34-21(31)26-9-7-14(8-10-26)16-12-17(29)25-20-15(13-24-27(16)20)19(23)28(32)18(30)6-5-11-33-4;/h12-14,23,32H,5-11H2,1-4H3,(H,25,29);1H/b23-19-;.

What are the key properties of tert-butyl 4-[3-[N-hydroxy-N-(4-methoxybutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride?

tert-butyl 4-[3-[N-hydroxy-N-(4-methoxybutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 513.00 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[N-hydroxy-N-(4-methoxybutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 137251728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).