2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile

C15H14N4O3 — CID 75158933

About 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile

2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile (PubChem CID 75158933) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile
• PubChem CID: 75158933
• Molecular Formula: C15H14N4O3
• Molecular Weight: 298.30 g/mol
• Exact Mass: 298.11
• IUPAC Name: 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile
• SMILES: N#CCN1C=CN2NC(c3ccc4c(c3)OCO4)CC2C1=O
• InChI: InChI=1S/C15H14N4O3/c16-3-4-18-5-6-19-12(15(18)20)8-11(17-19)10-1-2-13-14(7-10)22-9-21-13/h1-2,5-7,11-12,17H,4,8-9H2
• InChIKey: UEZFMUJCKUAJTF-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 77.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.30
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile?

The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile (CID 75158933) is 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile.

What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile?

The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile is N#CCN1C=CN2NC(c3ccc4c(c3)OCO4)CC2C1=O.

What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile?

The InChIKey is UEZFMUJCKUAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c16-3-4-18-5-6-19-12(15(18)20)8-11(17-19)10-1-2-13-14(7-10)22-9-21-13/h1-2,5-7,11-12,17H,4,8-9H2.

What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile?

2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile has a molecular weight of 298.30 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile is sourced from PubChem (CID 75158933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).