1-methoxy-2-methyl-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol

C15H27BN2O4 — CID 171656623

About 1-methoxy-2-methyl-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol

1-methoxy-2-methyl-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol (PubChem CID 171656623) has the molecular formula C15H27BN2O4 and a molecular weight of 310.20 g/mol. Its IUPAC name is 1-methoxy-2-methyl-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-methoxy-2-methyl-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
• PubChem CID: 171656623
• Molecular Formula: C15H27BN2O4
• Molecular Weight: 310.20 g/mol
• Exact Mass: 310.21
• IUPAC Name: 1-methoxy-2-methyl-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
• SMILES: COCC(C)(O)Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C)n1
• InChI: InChI=1S/C15H27BN2O4/c1-11-12(16-21-13(2,3)14(4,5)22-16)8-18(17-11)9-15(6,19)10-20-7/h8,19H,9-10H2,1-7H3
• InChIKey: TYUUOAFTLLWAKL-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 65.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.20
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	1
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 1-methoxy-2-methyl-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?

The IUPAC name of 1-methoxy-2-methyl-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol (CID 171656623) is 1-methoxy-2-methyl-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol.

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

The canonical SMILES for 1-methoxy-2-methyl-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol is COCC(C)(O)Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C)n1.

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

The InChIKey is TYUUOAFTLLWAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BN2O4/c1-11-12(16-21-13(2,3)14(4,5)22-16)8-18(17-11)9-15(6,19)10-20-7/h8,19H,9-10H2,1-7H3.

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

1-methoxy-2-methyl-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol has a molecular weight of 310.20 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxy-2-methyl-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 171656623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).