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

C22H28N8O5 — CID 137025843

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

tert-butyl 4-[3-[[(3-methylimidazole-4-carbonyl)amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137025843) has the molecular formula C22H28N8O5 and a molecular weight of 484.52 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(3-methylimidazole-4-carbonyl)amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[(3-methylimidazole-4-carbonyl)amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 137025843
• Molecular Formula: C22H28N8O5
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.22
• IUPAC Name: tert-butyl 4-[3-[[(3-methylimidazole-4-carbonyl)amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: Cn1cncc1C(=O)NNC(=O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12
• InChI: InChI=1S/C22H28N8O5/c1-22(2,3)35-21(34)29-7-5-13(6-8-29)15-9-17(31)25-18-14(10-24-30(15)18)19(32)26-27-20(33)16-11-23-12-28(16)4/h9-13H,5-8H2,1-4H3,(H,25,31)(H,26,32)(H,27,33)
• InChIKey: ASBXPTMWJKZBAJ-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 155.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[3-[[(3-methylimidazole-4-carbonyl)amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137025843) is tert-butyl 4-[3-[[(3-methylimidazole-4-carbonyl)amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-[[(3-methylimidazole-4-carbonyl)amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is Cn1cncc1C(=O)NNC(=O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12.

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

The InChIKey is ASBXPTMWJKZBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O5/c1-22(2,3)35-21(34)29-7-5-13(6-8-29)15-9-17(31)25-18-14(10-24-30(15)18)19(32)26-27-20(33)16-11-23-12-28(16)4/h9-13H,5-8H2,1-4H3,(H,25,31)(H,26,32)(H,27,33).

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

tert-butyl 4-[3-[[(3-methylimidazole-4-carbonyl)amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 484.52 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[(3-methylimidazole-4-carbonyl)amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).