3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone

C16H20N4O2 — CID 119639342

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone (PubChem CID 119639342) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
• PubChem CID: 119639342
• Molecular Formula: C16H20N4O2
• Molecular Weight: 300.36 g/mol
• Exact Mass: 300.16
• IUPAC Name: 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
• SMILES: Cc1ccc(-c2cc(C(=O)N3CCC4CCC(C3)N4)n[nH]2)o1
• InChI: InChI=1S/C16H20N4O2/c1-10-2-5-15(22-10)13-8-14(19-18-13)16(21)20-7-6-11-3-4-12(9-20)17-11/h2,5,8,11-12,17H,3-4,6-7,9H2,1H3,(H,18,19)
• InChIKey: GJATZLCIAYVAED-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 74.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.36
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone?

The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone (CID 119639342) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone.

What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone?

The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCC4CCC(C3)N4)n[nH]2)o1.

What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone?

The InChIKey is GJATZLCIAYVAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-10-2-5-15(22-10)13-8-14(19-18-13)16(21)20-7-6-11-3-4-12(9-20)17-11/h2,5,8,11-12,17H,3-4,6-7,9H2,1H3,(H,18,19).

What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone?

3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone has a molecular weight of 300.36 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 119639342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).