tert-butyl 4-[3-[[[2-methyl-2-(1,2,4-triazol-1-yl)propanoyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C23H31N9O5 — CID 137025818

About tert-butyl 4-[3-[[[2-methyl-2-(1,2,4-triazol-1-yl)propanoyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[[[2-methyl-2-(1,2,4-triazol-1-yl)propanoyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137025818) has the molecular formula C23H31N9O5 and a molecular weight of 513.56 g/mol. Its IUPAC name is tert-butyl 4-[3-[[[2-methyl-2-(1,2,4-triazol-1-yl)propanoyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[[2-methyl-2-(1,2,4-triazol-1-yl)propanoyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 137025818
• Molecular Formula: C23H31N9O5
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.24
• IUPAC Name: tert-butyl 4-[3-[[[2-methyl-2-(1,2,4-triazol-1-yl)propanoyl]amino]carbamoyl]-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)NNC(=O)C(C)(C)n4cncn4)cnn23)CC1
• InChI: InChI=1S/C23H31N9O5/c1-22(2,3)37-21(36)30-8-6-14(7-9-30)16-10-17(33)27-18-15(11-25-32(16)18)19(34)28-29-20(35)23(4,5)31-13-24-12-26-31/h10-14H,6-9H2,1-5H3,(H,27,33)(H,28,34)(H,29,35)
• InChIKey: SNRNFVHDHLQUGK-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 168.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[[2-methyl-2-(1,2,4-triazol-1-yl)propanoyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[[2-methyl-2-(1,2,4-triazol-1-yl)propanoyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137025818) is tert-butyl 4-[3-[[[2-methyl-2-(1,2,4-triazol-1-yl)propanoyl]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-[[[2-methyl-2-(1,2,4-triazol-1-yl)propanoyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[[2-methyl-2-(1,2,4-triazol-1-yl)propanoyl]amino]carbamoyl]-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)NNC(=O)C(C)(C)n4cncn4)cnn23)CC1.

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

The InChIKey is SNRNFVHDHLQUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O5/c1-22(2,3)37-21(36)30-8-6-14(7-9-30)16-10-17(33)27-18-15(11-25-32(16)18)19(34)28-29-20(35)23(4,5)31-13-24-12-26-31/h10-14H,6-9H2,1-5H3,(H,27,33)(H,28,34)(H,29,35).

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

tert-butyl 4-[3-[[[2-methyl-2-(1,2,4-triazol-1-yl)propanoyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 513.56 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[[2-methyl-2-(1,2,4-triazol-1-yl)propanoyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).