2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

C16H24BN3O3 — CID 140807328

About 2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 140807328) has the molecular formula C16H24BN3O3 and a molecular weight of 317.20 g/mol. Its IUPAC name is 2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
• PubChem CID: 140807328
• Molecular Formula: C16H24BN3O3
• Molecular Weight: 317.20 g/mol
• Exact Mass: 317.19
• IUPAC Name: 2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
• SMILES: COC1CC(CC#N)(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1
• InChI: InChI=1S/C16H24BN3O3/c1-14(2)15(3,4)23-17(22-14)12-10-19-20(11-12)16(6-7-18)8-13(9-16)21-5/h10-11,13H,6,8-9H2,1-5H3
• InChIKey: IMPAWPDTONTAKM-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 69.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.20
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?

The IUPAC name of 2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (CID 140807328) is 2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.

What is the SMILES notation for 2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?

The canonical SMILES for 2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is COC1CC(CC#N)(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1.

What is the InChIKey of 2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?

The InChIKey is IMPAWPDTONTAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BN3O3/c1-14(2)15(3,4)23-17(22-14)12-10-19-20(11-12)16(6-7-18)8-13(9-16)21-5/h10-11,13H,6,8-9H2,1-5H3.

What are the key properties of 2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?

2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 317.20 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 140807328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).