1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol

C15H18BrN3O2 — CID 104702354

About 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol (PubChem CID 104702354) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol
• PubChem CID: 104702354
• Molecular Formula: C15H18BrN3O2
• Molecular Weight: 352.23 g/mol
• Exact Mass: 351.06
• IUPAC Name: 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol
• SMILES: OC(CNCc1cc(Br)cc2c1OCC2)Cn1cccn1
• InChI: InChI=1S/C15H18BrN3O2/c16-13-6-11-2-5-21-15(11)12(7-13)8-17-9-14(20)10-19-4-1-3-18-19/h1,3-4,6-7,14,17,20H,2,5,8-10H2
• InChIKey: AKBCGVCVVRRTIE-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 59.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.23
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol?

The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol (CID 104702354) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol.

What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol?

The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol is OC(CNCc1cc(Br)cc2c1OCC2)Cn1cccn1.

What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol?

The InChIKey is AKBCGVCVVRRTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c16-13-6-11-2-5-21-15(11)12(7-13)8-17-9-14(20)10-19-4-1-3-18-19/h1,3-4,6-7,14,17,20H,2,5,8-10H2.

What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol?

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol has a molecular weight of 352.23 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol is sourced from PubChem (CID 104702354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).