tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

C21H26N4O3 — CID 166779572

About tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 166779572) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
• PubChem CID: 166779572
• Molecular Formula: C21H26N4O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.20
• IUPAC Name: tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN2C(=O)N(c3ccc(C4(C#N)CC4)cc3)CC2C1
• InChI: InChI=1S/C21H26N4O3/c1-20(2,3)28-19(27)23-10-11-24-17(12-23)13-25(18(24)26)16-6-4-15(5-7-16)21(14-22)8-9-21/h4-7,17H,8-13H2,1-3H3
• InChIKey: FMNRKOPSPKQKHD-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 76.88 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?

The IUPAC name of tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 166779572) is tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?

The canonical SMILES for tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)N(c3ccc(C4(C#N)CC4)cc3)CC2C1.

What is the InChIKey of tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?

The InChIKey is FMNRKOPSPKQKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-20(2,3)28-19(27)23-10-11-24-17(12-23)13-25(18(24)26)16-6-4-15(5-7-16)21(14-22)8-9-21/h4-7,17H,8-13H2,1-3H3.

What are the key properties of tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?

tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 166779572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).