Tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C₂₀H₂₄BrN₅O₃ — CID 155255915

About Tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

Tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 155255915) has the molecular formula C₂₀H₂₄BrN₅O₃ and a molecular weight of 462.35 g/mol. Its IUPAC name is tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 155255915
• Molecular Formula: C₂₀H₂₄BrN₅O₃
• Molecular Weight: 462.35 g/mol
• Exact Mass: 461.11
• IUPAC Name: tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCn2ncc(C(=O)NC3(c4ccc(Br)cn4)CC3)c2C1
• InChI: InChI=1S/C20H24BrN5O3/c1-19(2,3)29-18(28)25-8-9-26-15(12-25)14(11-23-26)17(27)24-20(6-7-20)16-5-4-13(21)10-22-16/h4-5,10-11H,6-9,12H2,1-3H3,(H,24,27)
• InChIKey: OOZUNGRMGWKJHX-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.35
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of Tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 155255915) is tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

What is the SMILES notation for Tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for Tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2ncc(C(=O)NC3(c4ccc(Br)cn4)CC3)c2C1.

What is the InChIKey of Tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The InChIKey is OOZUNGRMGWKJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O3/c1-19(2,3)29-18(28)25-8-9-26-15(12-25)14(11-23-26)17(27)24-20(6-7-20)16-5-4-13(21)10-22-16/h4-5,10-11H,6-9,12H2,1-3H3,(H,24,27).

What are the key properties of Tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

Tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 462.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 155255915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155255915 — identifiers, structure, computed properties (public domain)

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