Tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate

C₁₁H₁₃IN₄O₂ — CID 118686645

About Tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate

Tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate (PubChem CID 118686645) has the molecular formula C₁₁H₁₃IN₄O₂ and a molecular weight of 360.16 g/mol. Its IUPAC name is tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate
• PubChem CID: 118686645
• Molecular Formula: C₁₁H₁₃IN₄O₂
• Molecular Weight: 360.16 g/mol
• Exact Mass: 360.01
• IUPAC Name: tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate
• SMILES: CC(C)(C)OC(=O)Nc1nn2cccnc2c1I
• InChI: InChI=1S/C11H13IN4O2/c1-11(2,3)18-10(17)14-8-7(12)9-13-5-4-6-16(9)15-8/h4-6H,1-3H3,(H,14,15,17)
• InChIKey: YFAKIGKNCHDQDR-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.16
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate?

The IUPAC name of Tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate (CID 118686645) is tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate.

What is the SMILES notation for Tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate?

The canonical SMILES for Tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate is CC(C)(C)OC(=O)Nc1nn2cccnc2c1I.

What is the InChIKey of Tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate?

The InChIKey is YFAKIGKNCHDQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN4O2/c1-11(2,3)18-10(17)14-8-7(12)9-13-5-4-6-16(9)15-8/h4-6H,1-3H3,(H,14,15,17).

What are the key properties of Tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate?

Tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate has a molecular weight of 360.16 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate is sourced from PubChem (CID 118686645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118686645 — identifiers, structure, computed properties (public domain)

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