N-methyl-3-(1-propylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C16H28BN3O2 — CID 170814132

About N-methyl-3-(1-propylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

N-methyl-3-(1-propylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170814132) has the molecular formula C16H28BN3O2 and a molecular weight of 305.23 g/mol. Its IUPAC name is N-methyl-3-(1-propylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

• Compound Name: N-methyl-3-(1-propylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
• PubChem CID: 170814132
• Molecular Formula: C16H28BN3O2
• Molecular Weight: 305.23 g/mol
• Exact Mass: 305.23
• IUPAC Name: N-methyl-3-(1-propylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
• SMILES: CCCn1cc(C=C(CNC)B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C16H28BN3O2/c1-7-8-20-12-13(10-19-20)9-14(11-18-6)17-21-15(2,3)16(4,5)22-17/h9-10,12,18H,7-8,11H2,1-6H3
• InChIKey: HKXOTNHRTSBASW-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 48.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.23
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(1-propylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?

The IUPAC name of N-methyl-3-(1-propylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170814132) is N-methyl-3-(1-propylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

What is the SMILES notation for N-methyl-3-(1-propylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?

The canonical SMILES for N-methyl-3-(1-propylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CCCn1cc(C=C(CNC)B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of N-methyl-3-(1-propylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?

The InChIKey is HKXOTNHRTSBASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BN3O2/c1-7-8-20-12-13(10-19-20)9-14(11-18-6)17-21-15(2,3)16(4,5)22-17/h9-10,12,18H,7-8,11H2,1-6H3.

What are the key properties of N-methyl-3-(1-propylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?

N-methyl-3-(1-propylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 305.23 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-(1-propylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170814132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).