methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C14H22BClN2O4 — CID 170816650

About methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816650) has the molecular formula C14H22BClN2O4 and a molecular weight of 328.61 g/mol. Its IUPAC name is methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

• Compound Name: methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
• PubChem CID: 170816650
• Molecular Formula: C14H22BClN2O4
• Molecular Weight: 328.61 g/mol
• Exact Mass: 328.14
• IUPAC Name: methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
• SMILES: COC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1nn(C)cc1Cl
• InChI: InChI=1S/C14H22BClN2O4/c1-13(2)14(3,4)22-15(21-13)9(7-11(19)20-6)12-10(16)8-18(5)17-12/h8-9H,7H2,1-6H3
• InChIKey: WOGYCNJEBFNADT-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.61
LogP ≤ 5	2.35
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 methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?

The IUPAC name of methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816650) is methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

What is the SMILES notation for methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?

The canonical SMILES for methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is COC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1nn(C)cc1Cl.

What is the InChIKey of methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?

The InChIKey is WOGYCNJEBFNADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BClN2O4/c1-13(2)14(3,4)22-15(21-13)9(7-11(19)20-6)12-10(16)8-18(5)17-12/h8-9H,7H2,1-6H3.

What are the key properties of methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?

methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 328.61 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).