benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C21H29BN4O4 — CID 170812360

About benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170812360) has the molecular formula C21H29BN4O4 and a molecular weight of 412.30 g/mol. Its IUPAC name is benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170812360
• Molecular Formula: C21H29BN4O4
• Molecular Weight: 412.30 g/mol
• Exact Mass: 412.23
• IUPAC Name: benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: Cn1ncc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)c1N
• InChI: InChI=1S/C21H29BN4O4/c1-20(2)21(3,4)30-22(29-20)17(11-16-12-25-26(5)18(16)23)13-24-19(27)28-14-15-9-7-6-8-10-15/h6-12H,13-14,23H2,1-5H3,(H,24,27)
• InChIKey: LZZTXYCMGYILBQ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.30
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The IUPAC name of benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170812360) is benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

What is the SMILES notation for benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The canonical SMILES for benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is Cn1ncc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)c1N.

What is the InChIKey of benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The InChIKey is LZZTXYCMGYILBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN4O4/c1-20(2)21(3,4)30-22(29-20)17(11-16-12-25-26(5)18(16)23)13-24-19(27)28-14-15-9-7-6-8-10-15/h6-12H,13-14,23H2,1-5H3,(H,24,27).

What are the key properties of benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 412.30 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170812360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).