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

C16H25BN4O2 — CID 153263750

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

2-[cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]amino]acetonitrile (PubChem CID 153263750) has the molecular formula C16H25BN4O2 and a molecular weight of 316.21 g/mol. Its IUPAC name is 2-[cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]amino]acetonitrile.

Molecular Properties

• Compound Name: 2-[cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]amino]acetonitrile
• PubChem CID: 153263750
• Molecular Formula: C16H25BN4O2
• Molecular Weight: 316.21 g/mol
• Exact Mass: 316.21
• IUPAC Name: 2-[cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]amino]acetonitrile
• SMILES: CC1(C)OB(c2cnn(N(CC#N)C3CCCC3)c2)OC1(C)C
• InChI: InChI=1S/C16H25BN4O2/c1-15(2)16(3,4)23-17(22-15)13-11-19-21(12-13)20(10-9-18)14-7-5-6-8-14/h11-12,14H,5-8,10H2,1-4H3
• InChIKey: WVTHOQFDARPGGZ-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 63.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.21
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]amino]acetonitrile (CID 153263750) is 2-[cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]amino]acetonitrile.

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

The canonical SMILES for 2-[cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]amino]acetonitrile is CC1(C)OB(c2cnn(N(CC#N)C3CCCC3)c2)OC1(C)C.

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

The InChIKey is WVTHOQFDARPGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN4O2/c1-15(2)16(3,4)23-17(22-15)13-11-19-21(12-13)20(10-9-18)14-7-5-6-8-14/h11-12,14H,5-8,10H2,1-4H3.

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

2-[cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]amino]acetonitrile has a molecular weight of 316.21 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]amino]acetonitrile is sourced from PubChem (CID 153263750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).